N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide

C19H24N4OS — CID 4069302

IUPACN-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESO=c1c2cc(NC(=S)N3CCCCC3)ccc2nc2n1CCCCC2
InChIInChI=1S/C19H24N4OS/c24-18-15-13-14(20-19(25)22-10-4-2-5-11-22)8-9-16(15)21-17-7-3-1-6-12-23(17)18/h8-9,13H,1-7,10-12H2,(H,20,25)
InChIKeyVFMRIDSIZCWLFI-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.31
Rot. Bonds1

About N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide

N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (PubChem CID 4069302) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
PubChem CID4069302
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC NameN-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide
SMILESO=c1c2cc(NC(=S)N3CCCCC3)ccc2nc2n1CCCCC2
InChIInChI=1S/C19H24N4OS/c24-18-15-13-14(20-19(25)22-10-4-2-5-11-22)8-9-16(15)21-17-7-3-1-6-12-23(17)18/h8-9,13H,1-7,10-12H2,(H,20,25)
InChIKeyVFMRIDSIZCWLFI-UHFFFAOYSA-N
XLogP3.31
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The IUPAC name of N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide (CID 4069302) is N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is O=c1c2cc(NC(=S)N3CCCCC3)ccc2nc2n1CCCCC2.
What is the InChIKey of N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
The InChIKey is VFMRIDSIZCWLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c24-18-15-13-14(20-19(25)22-10-4-2-5-11-22)8-9-16(15)21-17-7-3-1-6-12-23(17)18/h8-9,13H,1-7,10-12H2,(H,20,25).
What are the key properties of N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide?
N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide has a molecular weight of 356.50 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 4069302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).