3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C23H31N3O2S — CID 1157151

IUPAC3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C23H31N3O2S/c1-16-7-5-8-17-13-18(22(27)25-21(16)17)14-26(15-20-11-6-12-28-20)23(29)24-19-9-3-2-4-10-19/h5,7-8,13,19-20H,2-4,6,9-12,14-15H2,1H3,(H,24,29)(H,25,27)/t20-/m0/s1
InChIKeyCRAPYZBVTZFESU-FQEVSTJZSA-N
MW413.59 g/mol
LogP4.02
Rot. Bonds5

About 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 1157151) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID1157151
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c12
InChIInChI=1S/C23H31N3O2S/c1-16-7-5-8-17-13-18(22(27)25-21(16)17)14-26(15-20-11-6-12-28-20)23(29)24-19-9-3-2-4-10-19/h5,7-8,13,19-20H,2-4,6,9-12,14-15H2,1H3,(H,24,29)(H,25,27)/t20-/m0/s1
InChIKeyCRAPYZBVTZFESU-FQEVSTJZSA-N
XLogP4.02
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 1157151) is 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cccc2cc(CN(C[C@@H]3CCCO3)C(=S)NC3CCCCC3)c(=O)[nH]c12.
What is the InChIKey of 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CRAPYZBVTZFESU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16-7-5-8-17-13-18(22(27)25-21(16)17)14-26(15-20-11-6-12-28-20)23(29)24-19-9-3-2-4-10-19/h5,7-8,13,19-20H,2-4,6,9-12,14-15H2,1H3,(H,24,29)(H,25,27)/t20-/m0/s1.
What are the key properties of 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 413.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).