Chemical Components in the PDB

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VI2 : Summary

Code

VI2

One-letter code

X

Molecule name

N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-hydroxyethyl)-N'-(3-methylphenyl)thiourea
OpenEye OEToolkits 2.0.7 1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea

Formula

C10 H14 N2 O S

Formal charge

0

Molecular weight

210.296 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 S=C(Nc1cc(C)ccc1)NCCO
SMILES CACTVS 3.385 Cc1cccc(NC(=S)NCCO)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)NC(=S)NCCO
Canonical SMILES CACTVS 3.385 Cc1cccc(NC(=S)NCCO)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cccc(c1)NC(=S)NCCO

IUPAC InChI

InChI=1S/C10H14N2OS/c1-8-3-2-4-9(7-8)12-10(14)11-5-6-13/h2-4,7,13H,5-6H2,1H3,(H2,11,12,14)

IUPAC InChI key

NOMGLIFDUHXWLB-UHFFFAOYSA-N
VI2

wwPDB Information

Atom count

28 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-08-29

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned