N-[(3-nitrophenyl)carbamothioyl]acetamide

C9H9N3O3S — CID 971317

IUPACN-[(3-nitrophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3S/c1-6(13)10-9(16)11-7-3-2-4-8(5-7)12(14)15/h2-5H,1H3,(H2,10,11,13,16)
InChIKeyFSSMGQFWIWWKOG-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.43
Rot. Bonds2

About N-[(3-nitrophenyl)carbamothioyl]acetamide

N-[(3-nitrophenyl)carbamothioyl]acetamide (PubChem CID 971317) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is N-[(3-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)carbamothioyl]acetamide
PubChem CID971317
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC NameN-[(3-nitrophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O3S/c1-6(13)10-9(16)11-7-3-2-4-8(5-7)12(14)15/h2-5H,1H3,(H2,10,11,13,16)
InChIKeyFSSMGQFWIWWKOG-UHFFFAOYSA-N
XLogP1.43
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.43
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

3-Nitroacetanilide
CID 31206
1-(3-Nitrophenyl)-3-phenylurea
CID 302800
1,3-Bis(3-nitrophenyl)urea
CID 237811
1-Acetyl-3-phenyl-2-thiourea
CID 853886
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
Urea, 1-allyl-3-(m-nitrophenyl)-2-thio-
CID 3034557
N-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 968985
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 2964163
1-(2-Fluoro-5-nitrophenyl)-3-phenylurea
CID 832988
N-methyl-N'-(3-nitrophenyl)thiourea
CID 2238961
N-(4-fluoro-3-nitrophenyl)-N'-phenylurea
CID 844760

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(3-nitrophenyl)carbamothioyl]acetamide (CID 971317) is N-[(3-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(3-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(3-nitrophenyl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is FSSMGQFWIWWKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-6(13)10-9(16)11-7-3-2-4-8(5-7)12(14)15/h2-5H,1H3,(H2,10,11,13,16).
What are the key properties of N-[(3-nitrophenyl)carbamothioyl]acetamide?
N-[(3-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 239.26 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 971317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).