3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

C19H17N5S — CID 90670238

IUPAC3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1ccc(-c2cc3c(N)n(N)c(=S)nc3n2-c2ccccc2)cc1
InChIInChI=1S/C19H17N5S/c1-12-7-9-13(10-8-12)16-11-15-17(20)24(21)19(25)22-18(15)23(16)14-5-3-2-4-6-14/h2-11H,20-21H2,1H3
InChIKeyPVCNQUINIAAHMY-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.83
Rot. Bonds2

About 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione

3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 90670238) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID90670238
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1ccc(-c2cc3c(N)n(N)c(=S)nc3n2-c2ccccc2)cc1
InChIInChI=1S/C19H17N5S/c1-12-7-9-13(10-8-12)16-11-15-17(20)24(21)19(25)22-18(15)23(16)14-5-3-2-4-6-14/h2-11H,20-21H2,1H3
InChIKeyPVCNQUINIAAHMY-UHFFFAOYSA-N
XLogP3.83
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-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

1,2-Dihydro-1,5-diphenyl-3H-1,2,4-triazole-3-thione
CID 2802516
5-(4-tert-Butyl-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol
CID 667600
4-Phenyl-5-p-tolyl-4H-[1,2,4]triazole-3-thiol
CID 803041
4-imino-3,8-diphenyl-5-(p-tolyl)-1H-pyrido[2,3-d]pyrimidine-2,7-dithione
CID 3004426
4-Amino-6,7-diphenylpyrrolo[2,3-d][1,3]thiazine-2-thione
CID 90670222
4-Amino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
CID 90670224
4-Amino-3-ethyl-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670233
4-Amino-3-ethyl-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670235
3,4-Diamino-6,7-diphenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670236
3,4-Diamino-6-(4-chlorophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670237
3,4-Diamino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione
CID 90670239
3-(4-Methylphenyl)-2-phenyl-5-(phenylazamethylene)-1,2,4-thiadiazoline
CID 4474925

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione (CID 90670238) is 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is Cc1ccc(-c2cc3c(N)n(N)c(=S)nc3n2-c2ccccc2)cc1.
What is the InChIKey of 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is PVCNQUINIAAHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5S/c1-12-7-9-13(10-8-12)16-11-15-17(20)24(21)19(25)22-18(15)23(16)14-5-3-2-4-6-14/h2-11H,20-21H2,1H3.
What are the key properties of 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione?
3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 347.45 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-(4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 90670238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).