1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile

C18H13N5S — CID 15396827

IUPAC1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c2c(N)[nH]c(=S)c(C#N)c12
InChIInChI=1S/C18H13N5S/c1-9-13(10-5-3-2-4-6-10)11(7-19)16(21)15-14(9)12(8-20)18(24)23-17(15)22/h2-6H,21H2,1H3,(H3,22,23,24)
InChIKeyDKABTTUTFPMQJJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.78
Rot. Bonds1

About 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile

1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile (PubChem CID 15396827) has the molecular formula C18H13N5S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile.

Molecular Properties

Compound Name1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
PubChem CID15396827
Molecular FormulaC18H13N5S
Molecular Weight331.40 g/mol
Exact Mass331.09
IUPAC Name1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile
SMILESCc1c(-c2ccccc2)c(C#N)c(N)c2c(N)[nH]c(=S)c(C#N)c12
InChIInChI=1S/C18H13N5S/c1-9-13(10-5-3-2-4-6-10)11(7-19)16(21)15-14(9)12(8-20)18(24)23-17(15)22/h2-6H,21H2,1H3,(H3,22,23,24)
InChIKeyDKABTTUTFPMQJJ-UHFFFAOYSA-N
XLogP3.78
TPSA115.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile?
The IUPAC name of 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile (CID 15396827) is 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile.
What is the SMILES notation for 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile?
The canonical SMILES for 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile is Cc1c(-c2ccccc2)c(C#N)c(N)c2c(N)[nH]c(=S)c(C#N)c12.
What is the InChIKey of 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile?
The InChIKey is DKABTTUTFPMQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5S/c1-9-13(10-5-3-2-4-6-10)11(7-19)16(21)15-14(9)12(8-20)18(24)23-17(15)22/h2-6H,21H2,1H3,(H3,22,23,24).
What are the key properties of 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile?
1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile has a molecular weight of 331.40 g/mol, XLogP of 3.78, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diamino-5-methyl-6-phenyl-3-sulfanylidene-2H-isoquinoline-4,7-dicarbonitrile is sourced from PubChem (CID 15396827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).