3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide

C14H19N3O3S — CID 18823027

IUPAC3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-6-7-12(17(19)20)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyATTUIFZKNXJNBT-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.70
Rot. Bonds6

About 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide

3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide (PubChem CID 18823027) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
PubChem CID18823027
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-6-7-12(17(19)20)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyATTUIFZKNXJNBT-UHFFFAOYSA-N
XLogP2.70
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
N-heptan-2-yl-3-methyl-4-nitrobenzamide
CID 3452244
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
N-[3-(diethylamino)propyl]-3-methyl-4-nitrobenzamide
CID 2163235
3-methyl-4-nitro-N-octan-2-ylbenzamide
CID 43020760
3-methyl-4-nitro-N-(1-phenylpentylideneamino)benzamide
CID 5201298
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
CID 18823022
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide?
The IUPAC name of 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide (CID 18823027) is 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide.
What is the SMILES notation for 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide?
The canonical SMILES for 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide is CCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide?
The InChIKey is ATTUIFZKNXJNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-6-7-12(17(19)20)10(2)9-11/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21).
What are the key properties of 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide?
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide has a molecular weight of 309.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide is sourced from PubChem (CID 18823027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).