3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione

C14H16N2S — CID 18992239

IUPAC3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione
SMILESCc1ccc2c(=S)n3c(nc2c1)CCCCC3
InChIInChI=1S/C14H16N2S/c1-10-6-7-11-12(9-10)15-13-5-3-2-4-8-16(13)14(11)17/h6-7,9H,2-5,8H2,1H3
InChIKeyJWGRKPSNISZKTH-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.80
Rot. Bonds

About 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione

3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione (PubChem CID 18992239) has the molecular formula C14H16N2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione.

Molecular Properties

Compound Name3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione
PubChem CID18992239
Molecular FormulaC14H16N2S
Molecular Weight244.36 g/mol
Exact Mass244.10
IUPAC Name3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione
SMILESCc1ccc2c(=S)n3c(nc2c1)CCCCC3
InChIInChI=1S/C14H16N2S/c1-10-6-7-11-12(9-10)15-13-5-3-2-4-8-16(13)14(11)17/h6-7,9H,2-5,8H2,1H3
InChIKeyJWGRKPSNISZKTH-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 730195
[2-(4-methylphenyl)-2-oxoethyl] 13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxylate
CID 33085380
N-(2-chloro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 17488109
N-(2-bromo-4-methylphenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 4536228
N-(2-fluoro-4-methylphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455113
2,3-dimethyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-imine
CID 18992571
N-[(4-methylphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 9455432
N-(2,5-dimethylphenyl)-N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 46273585
13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carbonyl chloride
CID 58574486
2-(4-methylphenoxy)ethyl 12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxylate
CID 2107315
3-(piperidine-1-carbonyl)-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 2099778
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide
CID 9262704

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione?
The IUPAC name of 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione (CID 18992239) is 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione.
What is the SMILES notation for 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione?
The canonical SMILES for 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione is Cc1ccc2c(=S)n3c(nc2c1)CCCCC3.
What is the InChIKey of 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione?
The InChIKey is JWGRKPSNISZKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2S/c1-10-6-7-11-12(9-10)15-13-5-3-2-4-8-16(13)14(11)17/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione?
3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione has a molecular weight of 244.36 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-12-thione is sourced from PubChem (CID 18992239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).