3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H29N3OS — CID 1174827

IUPAC3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C25H29N3OS/c1-17-12-18(2)23-20(13-17)14-21(24(29)27-23)16-28(22-10-6-7-11-22)25(30)26-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,22H,6-7,10-11,15-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyMUSDBAZVPIDTDC-UHFFFAOYSA-N
MW419.59 g/mol
LogP4.96
Rot. Bonds5

About 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 1174827) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID1174827
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1
InChIInChI=1S/C25H29N3OS/c1-17-12-18(2)23-20(13-17)14-21(24(29)27-23)16-28(22-10-6-7-11-22)25(30)26-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,22H,6-7,10-11,15-16H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyMUSDBAZVPIDTDC-UHFFFAOYSA-N
XLogP4.96
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 54.96
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-cyclohexyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-phenylethyl)thiourea
CID 3171469
3-benzyl-1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1374744
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
3-benzyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141128
N-cyclopentyl-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 856997
3-benzyl-1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1137792
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-(2-phenylethyl)thiourea
CID 1374747
1-cyclopentyl-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169907
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
1-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 40603487
1-cyclopentyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 862452

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 1174827) is 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is Cc1cc(C)c2[nH]c(=O)c(CN(C(=S)NCc3ccccc3)C3CCCC3)cc2c1.
What is the InChIKey of 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is MUSDBAZVPIDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-17-12-18(2)23-20(13-17)14-21(24(29)27-23)16-28(22-10-6-7-11-22)25(30)26-15-19-8-4-3-5-9-19/h3-5,8-9,12-14,22H,6-7,10-11,15-16H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-benzyl-1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 419.59 g/mol, XLogP of 4.96, 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-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 1174827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).