3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid

C14H10N6OS — CID 86580346

IUPAC3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
SMILESN#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N)c12
InChIInChI=1S/C14H10N6OS/c15-5-8-9-11(16)19-14(17)20-12(9)18-10(8)6-2-1-3-7(4-6)13(21)22/h1-4H,(H,21,22)(H5,16,17,18,19,20)
InChIKeyPYWJYYQUDHCIEX-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.73
Rot. Bonds2

About 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid

3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid (PubChem CID 86580346) has the molecular formula C14H10N6OS and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid.

Molecular Properties

Compound Name3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
PubChem CID86580346
Molecular FormulaC14H10N6OS
Molecular Weight310.34 g/mol
Exact Mass310.06
IUPAC Name3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
SMILESN#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N)c12
InChIInChI=1S/C14H10N6OS/c15-5-8-9-11(16)19-14(17)20-12(9)18-10(8)6-2-1-3-7(4-6)13(21)22/h1-4H,(H,21,22)(H5,16,17,18,19,20)
InChIKeyPYWJYYQUDHCIEX-UHFFFAOYSA-N
XLogP1.73
TPSA134.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,4-Diamino-6-(3-Formylphenyl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 118708722
2-Amino-6-(3-Formylphenyl)-4-(Pyrrolidin-1-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonitrile
CID 118708947
2-amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide
CID 10425064
(4-amino-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-phenylmethanone
CID 73294489
4-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137632102
3-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137648275
2-(2-amino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide
CID 137650911
3-(2-amino-5-cyano-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid
CID 86580353
1-(2-methyl-9H-pyrido[2,3-b]indol-6-yl)ethanone
CID 46184883
2,3-dimethyl-9H-pyrido[2,3-b]indole-8-carboxamide
CID 68828123
3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)benzamide
CID 91361006
2-amino-4-phenyl-9H-pyrimido[4,5-b]indole-6-carboxamide;ethane
CID 142913787

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The IUPAC name of 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid (CID 86580346) is 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid.
What is the SMILES notation for 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The canonical SMILES for 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid is N#Cc1c(-c2cccc(C(=O)S)c2)[nH]c2nc(N)nc(N)c12.
What is the InChIKey of 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
The InChIKey is PYWJYYQUDHCIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6OS/c15-5-8-9-11(16)19-14(17)20-12(9)18-10(8)6-2-1-3-7(4-6)13(21)22/h1-4H,(H,21,22)(H5,16,17,18,19,20).
What are the key properties of 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid?
3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid has a molecular weight of 310.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-5-cyano-7H-pyrrolo[2,3-d]pyrimidin-6-yl)benzenecarbothioic S-acid is sourced from PubChem (CID 86580346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).