2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide

C15H12ClN3O3S — CID 2893881

IUPAC2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O3S/c16-11-7-5-10(6-8-11)9-14(20)18-15(23)17-12-3-1-2-4-13(12)19(21)22/h1-8H,9H2,(H2,17,18,20,23)
InChIKeyUBBRWYADVCYHPS-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.30
Rot. Bonds4

About 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide

2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide (PubChem CID 2893881) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
PubChem CID2893881
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Name2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H12ClN3O3S/c16-11-7-5-10(6-8-11)9-14(20)18-15(23)17-12-3-1-2-4-13(12)19(21)22/h1-8H,9H2,(H2,17,18,20,23)
InChIKeyUBBRWYADVCYHPS-UHFFFAOYSA-N
XLogP3.30
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.30
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

2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7104104
N-(2-nitrophenyl)-2-(4-nitrophenyl)acetamide
CID 3300746
2-(4-chlorophenyl)-N-[(2-ethoxyphenyl)carbamothioyl]acetamide
CID 889519
2-(4-aminophenyl)-N-(2-nitrophenyl)acetamide
CID 43708294
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
2-(4-chlorophenyl)-N-(quinolin-8-ylcarbamothioyl)acetamide
CID 4006283
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide (CID 2893881) is 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide is O=C(Cc1ccc(Cl)cc1)NC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is UBBRWYADVCYHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c16-11-7-5-10(6-8-11)9-14(20)18-15(23)17-12-3-1-2-4-13(12)19(21)22/h1-8H,9H2,(H2,17,18,20,23).
What are the key properties of 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide?
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 349.80 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 2893881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).