N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide

C17H16N4O4S — CID 3555564

IUPACN-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S/c22-15(10-9-12-5-2-1-3-6-12)18-17(26)20-19-16(23)13-7-4-8-14(11-13)21(24)25/h1-8,11H,9-10H2,(H,19,23)(H2,18,20,22,26)
InChIKeyZIFRVDHSEQJWTI-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.86
Rot. Bonds5

About N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide

N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide (PubChem CID 3555564) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
PubChem CID3555564
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC NameN-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O4S/c22-15(10-9-12-5-2-1-3-6-12)18-17(26)20-19-16(23)13-7-4-8-14(11-13)21(24)25/h1-8,11H,9-10H2,(H,19,23)(H2,18,20,22,26)
InChIKeyZIFRVDHSEQJWTI-UHFFFAOYSA-N
XLogP1.86
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223130
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
N'-[3-(3-bromophenyl)propanoyl]-3-nitrobenzohydrazide
CID 78774211
N'-[3-(4-methoxyphenyl)propanoyl]-3-nitrobenzohydrazide
CID 26533874
N-[[(4-methylbenzoyl)amino]carbamothioyl]-3-phenylpropanamide
CID 3555573
3,5-dichloro-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17133971
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
2-ethoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4927104
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529
2-benzyl-N'-(3-nitrobenzoyl)benzohydrazide
CID 27662653

Frequently Asked Questions

What is the IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide (CID 3555564) is N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC(=S)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
The InChIKey is ZIFRVDHSEQJWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c22-15(10-9-12-5-2-1-3-6-12)18-17(26)20-19-16(23)13-7-4-8-14(11-13)21(24)25/h1-8,11H,9-10H2,(H,19,23)(H2,18,20,22,26).
What are the key properties of N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide?
N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide has a molecular weight of 372.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-nitrobenzoyl)amino]carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 3555564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).