N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

C29H29N3O2S — CID 5082974

IUPACN-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
SMILESCCN(C(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H29N3O2S/c1-4-32(22-12-6-5-7-13-22)29(35)31-28(33)25-18-27(30-26-16-9-8-15-24(25)26)21-11-10-14-23(17-21)34-19-20(2)3/h5-18,20H,4,19H2,1-3H3,(H,31,33,35)
InChIKeyPLHLHAZBVIKURN-UHFFFAOYSA-N
MW483.64 g/mol
LogP6.48
Rot. Bonds7

About N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide

N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide (PubChem CID 5082974) has the molecular formula C29H29N3O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
PubChem CID5082974
Molecular FormulaC29H29N3O2S
Molecular Weight483.64 g/mol
Exact Mass483.20
IUPAC NameN-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
SMILESCCN(C(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C29H29N3O2S/c1-4-32(22-12-6-5-7-13-22)29(35)31-28(33)25-18-27(30-26-16-9-8-15-24(25)26)21-11-10-14-23(17-21)34-19-20(2)3/h5-18,20H,4,19H2,1-3H3,(H,31,33,35)
InChIKeyPLHLHAZBVIKURN-UHFFFAOYSA-N
XLogP6.48
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-butyl-3-[[2-[3-(2-methylpropoxy)phenyl]quinoline-4-carbonyl]amino]urea
CID 11838247
N-(3-carbamoyl-5-propan-2-ylthiophen-2-yl)-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide
CID 4197560
2-(3-butoxyphenyl)quinoline-4-carbohydrazide
CID 3492380
1-ethyl-1-[[2-(3-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]thiourea
CID 22306063
1-[[2-(3-butoxyphenyl)quinoline-4-carbonyl]amino]-1-ethylthiourea
CID 22301212
2-(3-ethoxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 1011517
[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]-morpholin-4-ylmethanone
CID 1023123
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
2-(3-propoxyphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 5103750
2-(3-propan-2-yloxyphenyl)-N-pyridin-2-ylquinoline-4-carboxamide
CID 2220820
2-(3-bromophenyl)-N-[(4-hydroxyphenyl)-methylcarbamothioyl]quinoline-4-carboxamide
CID 5213202
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[2-[3-(2-methylpropoxy)phenyl]quinolin-4-yl]methanone
CID 28964118

Frequently Asked Questions

What is the IUPAC name of N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The IUPAC name of N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide (CID 5082974) is N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The canonical SMILES for N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide is CCN(C(=S)NC(=O)c1cc(-c2cccc(OCC(C)C)c2)nc2ccccc12)c1ccccc1.
What is the InChIKey of N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
The InChIKey is PLHLHAZBVIKURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O2S/c1-4-32(22-12-6-5-7-13-22)29(35)31-28(33)25-18-27(30-26-16-9-8-15-24(25)26)21-11-10-14-23(17-21)34-19-20(2)3/h5-18,20H,4,19H2,1-3H3,(H,31,33,35).
What are the key properties of N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide?
N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethyl(phenyl)carbamothioyl]-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 5082974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).