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

C10H11N3O3S — CID 2964163

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H11N3O3S/c1-6-5-8(13(15)16)3-4-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)
InChIKeyNBYLMUDDUIZFDW-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.74
Rot. Bonds2

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

N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 2964163) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
PubChem CID2964163
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C10H11N3O3S/c1-6-5-8(13(15)16)3-4-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17)
InChIKeyNBYLMUDDUIZFDW-UHFFFAOYSA-N
XLogP1.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.74
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

CID 75936
CID 75936
CID 246769
CID 246769
CID 540430
CID 540430
CID 2954909
CID 2954909
CID 2983176
CID 2983176
CID 832308
CID 832308
CID 310430
CID 310430
CID 977071
CID 977071
CID 2904107
CID 2904107
CID 2826653
CID 2826653
CID 4321201
CID 4321201
CID 307729
CID 307729

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide (CID 2964163) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is NBYLMUDDUIZFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-6-5-8(13(15)16)3-4-9(6)12-10(17)11-7(2)14/h3-5H,1-2H3,(H2,11,12,14,17).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 253.28 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 2964163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).