N-(heptylcarbamothioyl)-4-nitrobenzamide

C15H21N3O3S — CID 3480658

IUPACN-(heptylcarbamothioyl)-4-nitrobenzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3S/c1-2-3-4-5-6-11-16-15(22)17-14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11H2,1H3,(H2,16,17,19,22)
InChIKeyBWNXHTNPZADCNZ-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.17
Rot. Bonds8

About N-(heptylcarbamothioyl)-4-nitrobenzamide

N-(heptylcarbamothioyl)-4-nitrobenzamide (PubChem CID 3480658) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-(heptylcarbamothioyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(heptylcarbamothioyl)-4-nitrobenzamide
PubChem CID3480658
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-(heptylcarbamothioyl)-4-nitrobenzamide
SMILESCCCCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H21N3O3S/c1-2-3-4-5-6-11-16-15(22)17-14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11H2,1H3,(H2,16,17,19,22)
InChIKeyBWNXHTNPZADCNZ-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

4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
4-nitro-N-octadecanoylbenzamide
CID 102032095
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
N-[2-[[(2S)-1-[[2-[[(2S)-1-(hexylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 102479572
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
3,4-dimethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822911

Frequently Asked Questions

What is the IUPAC name of N-(heptylcarbamothioyl)-4-nitrobenzamide?
The IUPAC name of N-(heptylcarbamothioyl)-4-nitrobenzamide (CID 3480658) is N-(heptylcarbamothioyl)-4-nitrobenzamide.
What is the SMILES notation for N-(heptylcarbamothioyl)-4-nitrobenzamide?
The canonical SMILES for N-(heptylcarbamothioyl)-4-nitrobenzamide is CCCCCCCNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(heptylcarbamothioyl)-4-nitrobenzamide?
The InChIKey is BWNXHTNPZADCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-2-3-4-5-6-11-16-15(22)17-14(19)12-7-9-13(10-8-12)18(20)21/h7-10H,2-6,11H2,1H3,(H2,16,17,19,22).
What are the key properties of N-(heptylcarbamothioyl)-4-nitrobenzamide?
N-(heptylcarbamothioyl)-4-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)-4-nitrobenzamide is sourced from PubChem (CID 3480658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).