4-[(4-nitrophenyl)carbamothioylamino]benzamide

C14H12N4O3S — CID 2956829

IUPAC4-[(4-nitrophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O3S/c15-13(19)9-1-3-10(4-2-9)16-14(22)17-11-5-7-12(8-6-11)18(20)21/h1-8H,(H2,15,19)(H2,16,17,22)
InChIKeySIPMZXKHYXJDFA-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.50
Rot. Bonds4

About 4-[(4-nitrophenyl)carbamothioylamino]benzamide

4-[(4-nitrophenyl)carbamothioylamino]benzamide (PubChem CID 2956829) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[(4-nitrophenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(4-nitrophenyl)carbamothioylamino]benzamide
PubChem CID2956829
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name4-[(4-nitrophenyl)carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H12N4O3S/c15-13(19)9-1-3-10(4-2-9)16-14(22)17-11-5-7-12(8-6-11)18(20)21/h1-8H,(H2,15,19)(H2,16,17,22)
InChIKeySIPMZXKHYXJDFA-UHFFFAOYSA-N
XLogP2.50
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
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

4-(4-nitroanilino)benzamide
CID 11265357
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
4-nitro-N-[5-(phenylcarbamothioylamino)-1,3,4-thiadiazol-2-yl]benzamide
CID 5022227
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879

Frequently Asked Questions

What is the IUPAC name of 4-[(4-nitrophenyl)carbamothioylamino]benzamide?
The IUPAC name of 4-[(4-nitrophenyl)carbamothioylamino]benzamide (CID 2956829) is 4-[(4-nitrophenyl)carbamothioylamino]benzamide.
What is the SMILES notation for 4-[(4-nitrophenyl)carbamothioylamino]benzamide?
The canonical SMILES for 4-[(4-nitrophenyl)carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[(4-nitrophenyl)carbamothioylamino]benzamide?
The InChIKey is SIPMZXKHYXJDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c15-13(19)9-1-3-10(4-2-9)16-14(22)17-11-5-7-12(8-6-11)18(20)21/h1-8H,(H2,15,19)(H2,16,17,22).
What are the key properties of 4-[(4-nitrophenyl)carbamothioylamino]benzamide?
4-[(4-nitrophenyl)carbamothioylamino]benzamide has a molecular weight of 316.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-nitrophenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 2956829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).