2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide

C18H18N4OS — CID 16676147

IUPAC2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc3[nH]c4c(c3c2)CCCC4)cn1
InChIInChI=1S/C18H18N4OS/c1-24-18-19-9-11(10-20-18)17(23)21-12-6-7-16-14(8-12)13-4-2-3-5-15(13)22-16/h6-10,22H,2-5H2,1H3,(H,21,23)
InChIKeyQQWAPYWHNJBAFA-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.81
Rot. Bonds3

About 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide

2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide (PubChem CID 16676147) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide
PubChem CID16676147
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)Nc2ccc3[nH]c4c(c3c2)CCCC4)cn1
InChIInChI=1S/C18H18N4OS/c1-24-18-19-9-11(10-20-18)17(23)21-12-6-7-16-14(8-12)13-4-2-3-5-15(13)22-16/h6-10,22H,2-5H2,1H3,(H,21,23)
InChIKeyQQWAPYWHNJBAFA-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide (CID 16676147) is 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)Nc2ccc3[nH]c4c(c3c2)CCCC4)cn1.
What is the InChIKey of 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide?
The InChIKey is QQWAPYWHNJBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-24-18-19-9-11(10-20-18)17(23)21-12-6-7-16-14(8-12)13-4-2-3-5-15(13)22-16/h6-10,22H,2-5H2,1H3,(H,21,23).
What are the key properties of 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide?
2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 16676147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).