4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen

C14H20N6S — CID 143883179

IUPAC4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen
SMILES[H]/N=C/c1ccc(Nc2nc(SC)c3cc[nH]c3n2)cc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H14N6S.3H2/c1-21-13-10-4-5-17-12(10)19-14(20-13)18-9-3-2-8(7-15)11(16)6-9;;;/h2-7,15H,16H2,1H3,(H2,17,18,19,20);3*1H/b15-7+;;;
InChIKeyXRXSIJRAEROJHW-HFUUWOKWSA-N
MW304.42 g/mol
LogP3.74
Rot. Bonds4

About 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen

4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen (PubChem CID 143883179) has the molecular formula C14H20N6S and a molecular weight of 304.42 g/mol. Its IUPAC name is 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen.

Molecular Properties

Compound Name4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen
PubChem CID143883179
Molecular FormulaC14H20N6S
Molecular Weight304.42 g/mol
Exact Mass304.15
IUPAC Name4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen
SMILES[H]/N=C/c1ccc(Nc2nc(SC)c3cc[nH]c3n2)cc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C14H14N6S.3H2/c1-21-13-10-4-5-17-12(10)19-14(20-13)18-9-3-2-8(7-15)11(16)6-9;;;/h2-7,15H,16H2,1H3,(H2,17,18,19,20);3*1H/b15-7+;;;
InChIKeyXRXSIJRAEROJHW-HFUUWOKWSA-N
XLogP3.74
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen 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-N-[(2S)-butan-2-yl]-2-N-[4-methanimidoyl-3-(methylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 143436986
1-[4-[4-[[4-[4-methanimidoyl-3-(methylamino)anilino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 89206523
2-methyl-4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
CID 130614883
2-amino-4-[[4-(2,2,2-trifluoroethylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenol
CID 89366801
8-(3-amino-4-methanimidoylanilino)-6-(5-propan-2-yloxy-3-pyridinyl)-2H-2,7-naphthyridin-1-one
CID 143841349
amino-[4-[[4-(propan-2-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]methanol
CID 163492644
4-N-cyclobutyl-2-N-(3,4-dimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 16657449
4-N-(2-chloro-5-fluoropyrimidin-4-yl)-2-methanimidoylbenzene-1,4-diamine
CID 144828615
2-methanimidoyl-5-propylaniline
CID 143067906
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
2-methanimidoyl-4-N-[5-[4-[2-(methylamino)ethoxy]phenyl]-1H-1,2,4-triazol-3-yl]benzene-1,4-diamine
CID 167157728
4-methanimidoyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 155713764

Frequently Asked Questions

What is the IUPAC name of 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen?
The IUPAC name of 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen (CID 143883179) is 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen.
What is the SMILES notation for 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen?
The canonical SMILES for 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen is [H]/N=C/c1ccc(Nc2nc(SC)c3cc[nH]c3n2)cc1N.[H][H].[H][H].[H][H].
What is the InChIKey of 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen?
The InChIKey is XRXSIJRAEROJHW-HFUUWOKWSA-N. The full InChI is InChI=1S/C14H14N6S.3H2/c1-21-13-10-4-5-17-12(10)19-14(20-13)18-9-3-2-8(7-15)11(16)6-9;;;/h2-7,15H,16H2,1H3,(H2,17,18,19,20);3*1H/b15-7+;;;.
What are the key properties of 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen?
4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen has a molecular weight of 304.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methanimidoyl-1-N-(4-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)benzene-1,3-diamine;molecular hydrogen is sourced from PubChem (CID 143883179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).