N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide

C16H15N3O3S — CID 2962067

IUPACN-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3S/c20-15(11-10-12-6-2-1-3-7-12)18-16(23)17-13-8-4-5-9-14(13)19(21)22/h1-9H,10-11H2,(H2,17,18,20,23)
InChIKeyCBIMBZLLSIPKJL-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.04
Rot. Bonds5

About N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 2962067) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID2962067
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3S/c20-15(11-10-12-6-2-1-3-7-12)18-16(23)17-13-8-4-5-9-14(13)19(21)22/h1-9H,10-11H2,(H2,17,18,20,23)
InChIKeyCBIMBZLLSIPKJL-UHFFFAOYSA-N
XLogP3.04
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.04
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-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 968985
N-(4-methyl-2-nitrophenyl)-4-phenylbutanamide
CID 2907454
N-(2-nitrophenyl)-4-phenylbutanamide
CID 2907547
N-(2-nitrophenyl)-3-phenylpropanamide
CID 2790153
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 2904107
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
CID 708498
N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787512
Benzeneacetamide, N-(2-nitrophenyl)-
CID 3141102
N-[(3-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 833601
3,3-dimethyl-N-{[(2-nitrophenyl)amino]carbonothioyl}butanamide
CID 2963651
2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787511

Frequently Asked Questions

What is the IUPAC name of N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide (CID 2962067) is N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is CBIMBZLLSIPKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c20-15(11-10-12-6-2-1-3-7-12)18-16(23)17-13-8-4-5-9-14(13)19(21)22/h1-9H,10-11H2,(H2,17,18,20,23).
What are the key properties of N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 329.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-nitrophenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 2962067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).