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

C16H14ClN3O3S — CID 4627861

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O3S/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/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24)
InChIKeyXMGQFGIGWMDRFX-UHFFFAOYSA-N
MW363.83 g/mol
LogP3.69
Rot. Bonds5

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

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 4627861) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID4627861
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClN3O3S/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/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24)
InChIKeyXMGQFGIGWMDRFX-UHFFFAOYSA-N
XLogP3.69
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 53.69
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

2-phenylethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4947175
2-methoxyethyl 4-[(4-chloro-3-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 17338793
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-cyclohexylpropanamide
CID 4934261
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 9114365
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide (CID 4627861) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide 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-phenylpropanamide?
The InChIKey is XMGQFGIGWMDRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/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/h1-5,7-8,10H,6,9H2,(H2,18,19,21,24).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 363.83 g/mol, XLogP of 3.69, 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-phenylpropanamide is sourced from PubChem (CID 4627861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).