N-(heptylcarbamothioyl)-2-nitrobenzamide

C15H21N3O3S — CID 3498577

IUPACN-(heptylcarbamothioyl)-2-nitrobenzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3S/c1-2-3-4-5-8-11-16-15(22)17-14(19)12-9-6-7-10-13(12)18(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H2,16,17,19,22)
InChIKeyRTVYDAJQMSARLS-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.17
Rot. Bonds8

About N-(heptylcarbamothioyl)-2-nitrobenzamide

N-(heptylcarbamothioyl)-2-nitrobenzamide (PubChem CID 3498577) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(heptylcarbamothioyl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(heptylcarbamothioyl)-2-nitrobenzamide
PubChem CID3498577
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-(heptylcarbamothioyl)-2-nitrobenzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O3S/c1-2-3-4-5-8-11-16-15(22)17-14(19)12-9-6-7-10-13(12)18(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H2,16,17,19,22)
InChIKeyRTVYDAJQMSARLS-UHFFFAOYSA-N
XLogP3.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.17
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

N-(2-hydroxypropylcarbamothioyl)-2-nitrobenzamide
CID 17161921
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
2-amino-3-nitro-N-octylbenzamide
CID 115936915

Frequently Asked Questions

What is the IUPAC name of N-(heptylcarbamothioyl)-2-nitrobenzamide?
The IUPAC name of N-(heptylcarbamothioyl)-2-nitrobenzamide (CID 3498577) is N-(heptylcarbamothioyl)-2-nitrobenzamide.
What is the SMILES notation for N-(heptylcarbamothioyl)-2-nitrobenzamide?
The canonical SMILES for N-(heptylcarbamothioyl)-2-nitrobenzamide is CCCCCCCNC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(heptylcarbamothioyl)-2-nitrobenzamide?
The InChIKey is RTVYDAJQMSARLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-3-4-5-8-11-16-15(22)17-14(19)12-9-6-7-10-13(12)18(20)21/h6-7,9-10H,2-5,8,11H2,1H3,(H2,16,17,19,22).
What are the key properties of N-(heptylcarbamothioyl)-2-nitrobenzamide?
N-(heptylcarbamothioyl)-2-nitrobenzamide has a molecular weight of 323.42 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptylcarbamothioyl)-2-nitrobenzamide is sourced from PubChem (CID 3498577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).