Chemical Components in the PDB

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5Q5 : Summary

Code

5Q5

One-letter code

X

Molecule name

1-(2-methylphenyl)thiourea

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.4 1-(2-methylphenyl)thiourea

Formula

C8 H10 N2 S

Formal charge

0

Molecular weight

166.243 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccccc1NC(N)=S
SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1NC(=S)N
Canonical SMILES CACTVS 3.385 Cc1ccccc1NC(N)=S
Canonical SMILES OpenEye OEToolkits 2.0.4 Cc1ccccc1NC(=S)N

IUPAC InChI

InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)

IUPAC InChI key

ACLZYRNSDLQOIA-UHFFFAOYSA-N
5Q5

wwPDB Information

Atom count

21 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-11-09

Last modified at

2016-04-22

Status

Released

Obsoleted

Not Assigned