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

C24H27N3OS — CID 1374744

IUPAC3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C24H27N3OS/c1-17-11-12-22-19(13-17)14-20(23(28)26-22)16-27(21-9-5-6-10-21)24(29)25-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,21H,5-6,9-10,15-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyCSLUCZWEKIFDTG-UHFFFAOYSA-N
MW405.57 g/mol
LogP4.66
Rot. Bonds5

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

3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1374744) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1374744
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C24H27N3OS/c1-17-11-12-22-19(13-17)14-20(23(28)26-22)16-27(21-9-5-6-10-21)24(29)25-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,21H,5-6,9-10,15-16H2,1H3,(H,25,29)(H,26,28)
InChIKeyCSLUCZWEKIFDTG-UHFFFAOYSA-N
XLogP4.66
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1374747
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137792
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1174827
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141809
1-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3171469
1-cyclohexyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40611913
1-cyclopentyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141810
3-(2-chlorophenyl)-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449416
1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 1136925
1-cyclopentyl-3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141930

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1374744) is 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1.
What is the InChIKey of 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is CSLUCZWEKIFDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-17-11-12-22-19(13-17)14-20(23(28)26-22)16-27(21-9-5-6-10-21)24(29)25-15-18-7-3-2-4-8-18/h2-4,7-8,11-14,21H,5-6,9-10,15-16H2,1H3,(H,25,29)(H,26,28).
What are the key properties of 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 405.57 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1374744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).