2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide

C12H15N3O3S — CID 18823108

IUPAC2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCc1c(C(=O)NC(=S)NC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-7(2)13-12(19)14-11(16)9-5-4-6-10(8(9)3)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19)
InChIKeyPTGOQOCOQQTDOU-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.92
Rot. Bonds3

About 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide

2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide (PubChem CID 18823108) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
PubChem CID18823108
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
SMILESCc1c(C(=O)NC(=S)NC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O3S/c1-7(2)13-12(19)14-11(16)9-5-4-6-10(8(9)3)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19)
InChIKeyPTGOQOCOQQTDOU-UHFFFAOYSA-N
XLogP1.92
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.92
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-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
2-methyl-3-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 34567735
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-(butan-2-ylcarbamothioyl)-2-nitrobenzamide
CID 17137444
2-nitro-N-(1-phenylethylcarbamothioyl)benzamide
CID 3494931
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-(1-cyanoethyl)-2-methyl-3-nitrobenzamide
CID 61120058
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
methyl 2-[methyl-[(2-methyl-3-nitrobenzoyl)carbamothioyl]amino]acetate
CID 18823132

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide (CID 18823108) is 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide is Cc1c(C(=O)NC(=S)NC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
The InChIKey is PTGOQOCOQQTDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(2)13-12(19)14-11(16)9-5-4-6-10(8(9)3)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19).
What are the key properties of 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide?
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide has a molecular weight of 281.34 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 18823108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).