2-carbamothioyl-3-(2-nitrophenyl)benzamide

C14H11N3O3S — CID 87377878

IUPAC2-carbamothioyl-3-(2-nitrophenyl)benzamide
SMILESNC(=O)c1cccc(-c2ccccc2[N+](=O)[O-])c1C(N)=S
InChIInChI=1S/C14H11N3O3S/c15-13(18)10-6-3-5-9(12(10)14(16)21)8-4-1-2-7-11(8)17(19)20/h1-7H,(H2,15,18)(H2,16,21)
InChIKeyOZIVCMGEKMASCT-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.99
Rot. Bonds4

About 2-carbamothioyl-3-(2-nitrophenyl)benzamide

2-carbamothioyl-3-(2-nitrophenyl)benzamide (PubChem CID 87377878) has the molecular formula C14H11N3O3S and a molecular weight of 301.33 g/mol. Its IUPAC name is 2-carbamothioyl-3-(2-nitrophenyl)benzamide.

Molecular Properties

Compound Name2-carbamothioyl-3-(2-nitrophenyl)benzamide
PubChem CID87377878
Molecular FormulaC14H11N3O3S
Molecular Weight301.33 g/mol
Exact Mass301.05
IUPAC Name2-carbamothioyl-3-(2-nitrophenyl)benzamide
SMILESNC(=O)c1cccc(-c2ccccc2[N+](=O)[O-])c1C(N)=S
InChIInChI=1S/C14H11N3O3S/c15-13(18)10-6-3-5-9(12(10)14(16)21)8-4-1-2-7-11(8)17(19)20/h1-7H,(H2,15,18)(H2,16,21)
InChIKeyOZIVCMGEKMASCT-UHFFFAOYSA-N
XLogP1.99
TPSA112.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.99
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

sodium;2-nitrobenzamide;chloride;hydrochloride
CID 67948148
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CID 87891854
azanium 2-carbamoyl-3-nitrobenzoate
CID 22626949
3-nitro-2-(trifluoromethyl)benzamide
CID 131870243
[(2-nitrobenzoyl)amino]thiourea
CID 65216747
4-amino-2-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 116647923
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
1-N-methyl-3-nitrobenzene-1,2-dicarboxamide
CID 156773626
3-nitro-2-phenylmethoxybenzamide
CID 18551383
2-(4-nitrophenyl)benzenecarbothioamide
CID 87769374
2-(2-hydroxy-3-nitrophenyl)benzoic acid
CID 150610038

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-(2-nitrophenyl)benzamide?
The IUPAC name of 2-carbamothioyl-3-(2-nitrophenyl)benzamide (CID 87377878) is 2-carbamothioyl-3-(2-nitrophenyl)benzamide.
What is the SMILES notation for 2-carbamothioyl-3-(2-nitrophenyl)benzamide?
The canonical SMILES for 2-carbamothioyl-3-(2-nitrophenyl)benzamide is NC(=O)c1cccc(-c2ccccc2[N+](=O)[O-])c1C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-(2-nitrophenyl)benzamide?
The InChIKey is OZIVCMGEKMASCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3S/c15-13(18)10-6-3-5-9(12(10)14(16)21)8-4-1-2-7-11(8)17(19)20/h1-7H,(H2,15,18)(H2,16,21).
What are the key properties of 2-carbamothioyl-3-(2-nitrophenyl)benzamide?
2-carbamothioyl-3-(2-nitrophenyl)benzamide has a molecular weight of 301.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-(2-nitrophenyl)benzamide is sourced from PubChem (CID 87377878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).