3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H29N3O2S — CID 1137792

IUPAC3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H29N3O2S/c1-30-22-12-13-23-19(15-22)14-20(24(29)27-23)17-28(21-10-6-3-7-11-21)25(31)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-17H2,1H3,(H,26,31)(H,27,29)
InChIKeyIETKEVGUOMANAF-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.75
Rot. Bonds6

About 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1137792) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1137792
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H29N3O2S/c1-30-22-12-13-23-19(15-22)14-20(24(29)27-23)17-28(21-10-6-3-7-11-21)25(31)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-17H2,1H3,(H,26,31)(H,27,29)
InChIKeyIETKEVGUOMANAF-UHFFFAOYSA-N
XLogP4.75
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea with MolForge

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Related Compounds

3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374744
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1137790
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430573
methyl 2-[[cyclopentyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]benzoate
CID 1142078
1-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1163852
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1374747
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1430583
1-cyclopentyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)thiourea
CID 1137416
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172067
3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1174827

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1137792) is 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is COc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCCC3)cc2c1.
What is the InChIKey of 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is IETKEVGUOMANAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-30-22-12-13-23-19(15-22)14-20(24(29)27-23)17-28(21-10-6-3-7-11-21)25(31)26-16-18-8-4-2-5-9-18/h2,4-5,8-9,12-15,21H,3,6-7,10-11,16-17H2,1H3,(H,26,31)(H,27,29).
What are the key properties of 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 435.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).