N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide

C16H20ClN3O3S — CID 4934261

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20ClN3O3S/c17-13-8-7-12(10-14(13)20(22)23)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,19,21,24)
InChIKeyIJWXNFVUVQORLV-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.42
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide (PubChem CID 4934261) has the molecular formula C16H20ClN3O3S and a molecular weight of 369.87 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
PubChem CID4934261
Molecular FormulaC16H20ClN3O3S
Molecular Weight369.87 g/mol
Exact Mass369.09
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
SMILESO=C(CCC1CCCCC1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20ClN3O3S/c17-13-8-7-12(10-14(13)20(22)23)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,19,21,24)
InChIKeyIJWXNFVUVQORLV-UHFFFAOYSA-N
XLogP4.42
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338793
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154
3-cyclohexyl-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]propanamide
CID 54781777
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 17188061
2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
3-cyclohexyl-N-[(4-phenoxyphenyl)carbamothioyl]propanamide
CID 4934258
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
3-cyclohexyl-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168099
4-tert-butyl-N-[4-(3-cyclohexylpropanoylcarbamothioylamino)phenyl]benzamide
CID 17235258

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide (CID 4934261) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide is O=C(CCC1CCCCC1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide?
The InChIKey is IJWXNFVUVQORLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3S/c17-13-8-7-12(10-14(13)20(22)23)18-16(24)19-15(21)9-6-11-4-2-1-3-5-11/h7-8,10-11H,1-6,9H2,(H2,18,19,21,24).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide has a molecular weight of 369.87 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 4934261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).