4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine

C9H12N2S — CID 70353094

IUPAC4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine
SMILESCN1C=CSC2=C(C=CCN2)C1
InChIInChI=1S/C9H12N2S/c1-11-5-6-12-9-8(7-11)3-2-4-10-9/h2-3,5-6,10H,4,7H2,1H3
InChIKeyNPJKPBCNPIZDFQ-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.51
Rot. Bonds

About 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine

4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine (PubChem CID 70353094) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine.

Molecular Properties

Compound Name4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine
PubChem CID70353094
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine
SMILESCN1C=CSC2=C(C=CCN2)C1
InChIInChI=1S/C9H12N2S/c1-11-5-6-12-9-8(7-11)3-2-4-10-9/h2-3,5-6,10H,4,7H2,1H3
InChIKeyNPJKPBCNPIZDFQ-UHFFFAOYSA-N
XLogP1.51
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine?
The IUPAC name of 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine (CID 70353094) is 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine.
What is the SMILES notation for 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine?
The canonical SMILES for 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine is CN1C=CSC2=C(C=CCN2)C1.
What is the InChIKey of 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine?
The InChIKey is NPJKPBCNPIZDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-11-5-6-12-9-8(7-11)3-2-4-10-9/h2-3,5-6,10H,4,7H2,1H3.
What are the key properties of 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine?
4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine has a molecular weight of 180.28 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-8,9-dihydro-5H-pyrido[3,2-f][1,4]thiazepine is sourced from PubChem (CID 70353094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).