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

C25H29N3O2S — CID 1374728

IUPAC1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C25H29N3O2S/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22+/m1/s1
InChIKeyGPDACQFPLCJMKR-GCJKJVERSA-N
MW435.59 g/mol
LogP4.45
Rot. Bonds6

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

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 1374728) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID1374728
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
SMILESCc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1
InChIInChI=1S/C25H29N3O2S/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22+/m1/s1
InChIKeyGPDACQFPLCJMKR-GCJKJVERSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)thiourea
CID 3169685
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 1137885
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1146495
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
3-(4-fluorophenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3171179
3-(2-methoxyphenyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374717
3-(2-ethylphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3176969
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1137364
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1077992

Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea (CID 1374728) is 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea is Cc1ccc2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=S)N[C@H](C)c3ccccc3)cc2c1.
What is the InChIKey of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is GPDACQFPLCJMKR-GCJKJVERSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-10-11-23-20(13-17)14-21(24(29)27-23)15-28(16-22-9-6-12-30-22)25(31)26-18(2)19-7-4-3-5-8-19/h3-5,7-8,10-11,13-14,18,22H,6,9,12,15-16H2,1-2H3,(H,26,31)(H,27,29)/t18-,22+/m1/s1.
What are the key properties of 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea?
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 435.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 1374728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).