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

C25H29N3OS — CID 1374747

IUPAC1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C25H29N3OS/c1-18-11-12-23-20(15-18)16-21(24(29)27-23)17-28(22-9-5-6-10-22)25(30)26-14-13-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22H,5-6,9-10,13-14,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyRYUOQWKNUZPFPN-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.70
Rot. Bonds6

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

1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 1374747) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID1374747
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C25H29N3OS/c1-18-11-12-23-20(15-18)16-21(24(29)27-23)17-28(22-9-5-6-10-22)25(30)26-14-13-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22H,5-6,9-10,13-14,17H2,1H3,(H,26,30)(H,27,29)
InChIKeyRYUOQWKNUZPFPN-UHFFFAOYSA-N
XLogP4.70
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3171469
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
1-cyclopentyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 1136806
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141809
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
3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1174827
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
1-[2-(diethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3172670
3-(2-chlorophenyl)-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449416

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea (CID 1374747) is 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is Cc1ccc2[nH]c(=O)c(CN(C(=S)NCCc3ccccc3)C3CCCC3)cc2c1.
What is the InChIKey of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is RYUOQWKNUZPFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-11-12-23-20(15-18)16-21(24(29)27-23)17-28(22-9-5-6-10-22)25(30)26-14-13-19-7-3-2-4-8-19/h2-4,7-8,11-12,15-16,22H,5-6,9-10,13-14,17H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea?
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 419.59 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 1374747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).