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

C14H19N3O3S — CID 18823026

IUPAC4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-7-6-10(2)12(9-11)17(19)20/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyRFSWRXBEJVEKCH-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.70
Rot. Bonds6

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

4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide (PubChem CID 18823026) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
PubChem CID18823026
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
SMILESCCCCCNC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-7-6-10(2)12(9-11)17(19)20/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21)
InChIKeyRFSWRXBEJVEKCH-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

3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
4-methyl-N-(3-morpholin-4-ylpropylcarbamothioyl)-3-nitrobenzamide
CID 18823022
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911
N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 21215527
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide?
The IUPAC name of 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide (CID 18823026) is 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide.
What is the SMILES notation for 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide?
The canonical SMILES for 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide is CCCCCNC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide?
The InChIKey is RFSWRXBEJVEKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-3-4-5-8-15-14(21)16-13(18)11-7-6-10(2)12(9-11)17(19)20/h6-7,9H,3-5,8H2,1-2H3,(H2,15,16,18,21).
What are the key properties of 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide?
4-methyl-3-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 4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide is sourced from PubChem (CID 18823026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).