1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

C24H29N3OS — CID 1136840

IUPAC1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccccc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H29N3OS/c1-16(2)13-25-24(29)27(14-19-8-6-5-7-9-19)15-21-12-20-10-17(3)18(4)11-22(20)26-23(21)28/h5-12,16H,13-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyRTYMRAVRSRDESX-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.68
Rot. Bonds6

About 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea

1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 1136840) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID1136840
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccccc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C24H29N3OS/c1-16(2)13-25-24(29)27(14-19-8-6-5-7-9-19)15-21-12-20-10-17(3)18(4)11-22(20)26-23(21)28/h5-12,16H,13-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyRTYMRAVRSRDESX-UHFFFAOYSA-N
XLogP4.68
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.68
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-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1375390
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 1141266
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171895
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1137011
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1375121
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]urea
CID 1462434
1-benzyl-1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3177077
1-benzyl-1-[(7-chloro-6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1174884
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)urea
CID 1462381
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 3170314
3-benzyl-1-cyclohexyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171907
1-benzyl-3-(3-chlorophenyl)-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462413

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea (CID 1136840) is 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is Cc1cc2cc(CN(Cc3ccccc3)C(=S)NCC(C)C)c(=O)[nH]c2cc1C.
What is the InChIKey of 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is RTYMRAVRSRDESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-16(2)13-25-24(29)27(14-19-8-6-5-7-9-19)15-21-12-20-10-17(3)18(4)11-22(20)26-23(21)28/h5-12,16H,13-15H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea?
1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 407.58 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 1136840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).