4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

C12H11BrN4S — CID 117101614

IUPAC4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(Nc2ccccc2Br)c2c([nH]1)CNC2
InChIInChI=1S/C12H11BrN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18)
InChIKeyHHGLQMFYMFTKFN-UHFFFAOYSA-N
MW323.22 g/mol
LogP3.25
Rot. Bonds2

About 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione

4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (PubChem CID 117101614) has the molecular formula C12H11BrN4S and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
PubChem CID117101614
Molecular FormulaC12H11BrN4S
Molecular Weight323.22 g/mol
Exact Mass321.99
IUPAC Name4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
SMILESS=c1nc(Nc2ccccc2Br)c2c([nH]1)CNC2
InChIInChI=1S/C12H11BrN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18)
InChIKeyHHGLQMFYMFTKFN-UHFFFAOYSA-N
XLogP3.25
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101612
4-(benzylamino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101632
4-N-(2-bromophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 117102470
3-(2-bromoanilino)quinoxaline-2-carboxylic acid
CID 134093869
N-(2-bromophenyl)-5-chloro-2-hydrazinylpyrimidin-4-amine
CID 80927953
4-N-(2-bromophenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80760837
2-[(2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]phenol
CID 117101530
2-(2-bromoanilino)-3H-benzimidazole-5-carboxylic acid
CID 68520464
4-(propan-2-ylamino)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 117102094
4-(naphthalen-1-ylamino)-1H-quinazoline-2-thione
CID 2755103
4-(2-aminoethyl)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 83871392
2-chloro-N-(2-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 117101449

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The IUPAC name of 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione (CID 117101614) is 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione.
What is the SMILES notation for 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The canonical SMILES for 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is S=c1nc(Nc2ccccc2Br)c2c([nH]1)CNC2.
What is the InChIKey of 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
The InChIKey is HHGLQMFYMFTKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4S/c13-8-3-1-2-4-9(8)15-11-7-5-14-6-10(7)16-12(18)17-11/h1-4,14H,5-6H2,(H2,15,16,17,18).
What are the key properties of 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione?
4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione has a molecular weight of 323.22 g/mol, XLogP of 3.25, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione is sourced from PubChem (CID 117101614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).