1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine

C17H19N3S — CID 154635268

IUPAC1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine
SMILESCc1nccc2c1[nH]c1ccc(NC3CCSCC3)cc12
InChIInChI=1S/C17H19N3S/c1-11-17-14(4-7-18-11)15-10-13(2-3-16(15)20-17)19-12-5-8-21-9-6-12/h2-4,7,10,12,19-20H,5-6,8-9H2,1H3
InChIKeyJAUOFDPKDPDZTL-UHFFFAOYSA-N
MW297.43 g/mol
LogP4.33
Rot. Bonds2

About 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine

1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine (PubChem CID 154635268) has the molecular formula C17H19N3S and a molecular weight of 297.43 g/mol. Its IUPAC name is 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine.

Molecular Properties

Compound Name1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine
PubChem CID154635268
Molecular FormulaC17H19N3S
Molecular Weight297.43 g/mol
Exact Mass297.13
IUPAC Name1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine
SMILESCc1nccc2c1[nH]c1ccc(NC3CCSCC3)cc12
InChIInChI=1S/C17H19N3S/c1-11-17-14(4-7-18-11)15-10-13(2-3-16(15)20-17)19-12-5-8-21-9-6-12/h2-4,7,10,12,19-20H,5-6,8-9H2,1H3
InChIKeyJAUOFDPKDPDZTL-UHFFFAOYSA-N
XLogP4.33
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine?
The IUPAC name of 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine (CID 154635268) is 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine.
What is the SMILES notation for 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine?
The canonical SMILES for 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine is Cc1nccc2c1[nH]c1ccc(NC3CCSCC3)cc12.
What is the InChIKey of 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine?
The InChIKey is JAUOFDPKDPDZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S/c1-11-17-14(4-7-18-11)15-10-13(2-3-16(15)20-17)19-12-5-8-21-9-6-12/h2-4,7,10,12,19-20H,5-6,8-9H2,1H3.
What are the key properties of 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine?
1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine has a molecular weight of 297.43 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(thian-4-yl)-9H-pyrido[3,4-b]indol-6-amine is sourced from PubChem (CID 154635268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).