1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea

C17H18ClN3O2S — CID 23849924

IUPAC1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-3-11-6-5-7-12(4-2)16(11)20-17(24)19-15-9-8-13(21(22)23)10-14(15)18/h5-10H,3-4H2,1-2H3,(H2,19,20,24)
InChIKeyOLGMNKJRDMTJKK-UHFFFAOYSA-N
MW363.87 g/mol
LogP5.18
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea

1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea (PubChem CID 23849924) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea
PubChem CID23849924
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea
SMILESCCc1cccc(CC)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H18ClN3O2S/c1-3-11-6-5-7-12(4-2)16(11)20-17(24)19-15-9-8-13(21(22)23)10-14(15)18/h5-10H,3-4H2,1-2H3,(H2,19,20,24)
InChIKeyOLGMNKJRDMTJKK-UHFFFAOYSA-N
XLogP5.18
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.87
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea 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-(2-ethyl-6-methylphenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17382753
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
3-[(2-chloro-4-nitroanilino)methyl]benzene-1,2-diol
CID 61318072
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
1-(2-chloro-4-nitrophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 17297756
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
tert-butyl N-[2-[(2-chloro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84551522
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea (CID 23849924) is 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea is CCc1cccc(CC)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea?
The InChIKey is OLGMNKJRDMTJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-3-11-6-5-7-12(4-2)16(11)20-17(24)19-15-9-8-13(21(22)23)10-14(15)18/h5-10H,3-4H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea?
1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea has a molecular weight of 363.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-3-(2,6-diethylphenyl)thiourea is sourced from PubChem (CID 23849924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).