1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

C23H26N4O3S — CID 4063066

IUPAC1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCOc1ccc(OC)c(CNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIInChI=1S/C23H26N4O3S/c1-29-17-8-10-20(30-2)15(12-17)14-24-23(31)25-16-7-9-19-18(13-16)22(28)27-11-5-3-4-6-21(27)26-19/h7-10,12-13H,3-6,11,14H2,1-2H3,(H2,24,25,31)
InChIKeyPSSLPTDLVVJILS-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.63
Rot. Bonds5

About 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea

1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (PubChem CID 4063066) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
PubChem CID4063066
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
SMILESCOc1ccc(OC)c(CNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIInChI=1S/C23H26N4O3S/c1-29-17-8-10-20(30-2)15(12-17)14-24-23(31)25-16-7-9-19-18(13-16)22(28)27-11-5-3-4-6-21(27)26-19/h7-10,12-13H,3-6,11,14H2,1-2H3,(H2,24,25,31)
InChIKeyPSSLPTDLVVJILS-UHFFFAOYSA-N
XLogP3.63
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 46257719
4-methoxy-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)benzamide
CID 46261345
N'-(2,4-dimethoxyphenyl)-N'-methyl-N-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)oxamide
CID 23602329
3-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24747964
1-[2-(3-methylphenyl)ethyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea
CID 4063139
3,4,5-trimethoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 46261313
2-methoxy-N-(11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-2-yl)benzamide
CID 24748020
N-[(2,4-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 55577273
N-(2-methoxyethyl)-N'-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)propanediamide
CID 20890280
benzyl-ethyl-[3-[(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)carbamothioylamino]propyl]azanium
CID 4063145
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 33082304
7-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 71754037

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea (CID 4063066) is 1-[(2,5-dimethoxyphenyl)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-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is COc1ccc(OC)c(CNC(=S)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
The InChIKey is PSSLPTDLVVJILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-29-17-8-10-20(30-2)15(12-17)14-24-23(31)25-16-7-9-19-18(13-16)22(28)27-11-5-3-4-6-21(27)26-19/h7-10,12-13H,3-6,11,14H2,1-2H3,(H2,24,25,31).
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea?
1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea has a molecular weight of 438.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl]-3-(12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-2-yl)thiourea is sourced from PubChem (CID 4063066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).