2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide

C14H10ClN3O3S — CID 2787511

IUPAC2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3S/c15-10-6-2-1-5-9(10)13(19)17-14(22)16-11-7-3-4-8-12(11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyYTYFAJJZCOHJPQ-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.38
Rot. Bonds3

About 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide

2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2787511) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2787511
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC Name2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIInChI=1S/C14H10ClN3O3S/c15-10-6-2-1-5-9(10)13(19)17-14(22)16-11-7-3-4-8-12(11)18(20)21/h1-8H,(H2,16,17,19,22)
InChIKeyYTYFAJJZCOHJPQ-UHFFFAOYSA-N
XLogP3.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.38
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-(((2-Chlorophenyl)amino)thioxomethyl)benzamide
CID 692093
N-(((4-Chlorophenyl)amino)thioxomethyl)benzamide
CID 701011
2-Chloro-4'-nitrobenzanilide
CID 2787761
N-[(3-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 708499
N-(((3-Chlorophenyl)amino)thioxomethyl)benzamide
CID 909200
N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide
CID 834922
N-(2-aminophenyl)-2-chloro-5-nitrobenzamide
CID 43600048
2-Chloro-4,5-difluoro-N-[2-(2-nitroanilino)ethyl]benzamide
CID 592056
N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2787512
3-chloro-N-(phenylcarbamothioyl)benzamide
CID 1227594
4-Chloro-2'-nitrobenzanilide
CID 346675
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide (CID 2787511) is 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is YTYFAJJZCOHJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-10-6-2-1-5-9(10)13(19)17-14(22)16-11-7-3-4-8-12(11)18(20)21/h1-8H,(H2,16,17,19,22).
What are the key properties of 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide?
2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 335.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2787511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).