1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

C21H21ClN4OS — CID 46257719

IUPAC1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESO=c1c2cc(NC(=S)NCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2
InChIInChI=1S/C21H21ClN4OS/c22-15-7-5-14(6-8-15)13-23-21(28)24-16-9-10-18-17(12-16)20(27)26-11-3-1-2-4-19(26)25-18/h5-10,12H,1-4,11,13H2,(H2,23,24,28)
InChIKeyKVHUJEMSHJTVSY-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.26
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (PubChem CID 46257719) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
PubChem CID46257719
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESO=c1c2cc(NC(=S)NCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2
InChIInChI=1S/C21H21ClN4OS/c22-15-7-5-14(6-8-15)13-23-21(28)24-16-9-10-18-17(12-16)20(27)26-11-3-1-2-4-19(26)25-18/h5-10,12H,1-4,11,13H2,(H2,23,24,28)
InChIKeyKVHUJEMSHJTVSY-UHFFFAOYSA-N
XLogP4.26
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063066
1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063139
benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium
CID 4063145
5-bromo-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)furan-2-carboxamide
CID 4259168
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
N'-(5-chloro-2-methylphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 20873183
2-chloro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)pyridine-3-carboxamide
CID 24791419
N'-(2,4-difluorophenyl)-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602292
2-chloro-4-fluoro-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261315
4-methoxy-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide
CID 46261345
N-[(4-acetamidophenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 24629937
N-benzyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551039

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (CID 46257719) is 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is O=c1c2cc(NC(=S)NCc3ccc(Cl)cc3)ccc2nc2n1CCCCC2.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The InChIKey is KVHUJEMSHJTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c22-15-7-5-14(6-8-15)13-23-21(28)24-16-9-10-18-17(12-16)20(27)26-11-3-1-2-4-19(26)25-18/h5-10,12H,1-4,11,13H2,(H2,23,24,28).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea has a molecular weight of 412.95 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is sourced from PubChem (CID 46257719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).