N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide

C18H25N3O4S — CID 4233657

IUPACN-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N(CCCCO)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4S/c22-12-5-4-11-20(15-8-2-1-3-9-15)18(26)19-17(23)14-7-6-10-16(13-14)21(24)25/h6-7,10,13,15,22H,1-5,8-9,11-12H2,(H,19,23,26)
InChIKeyDJQFZZVYEBAQFE-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.02
Rot. Bonds7

About N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide

N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 4233657) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
PubChem CID4233657
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC NameN-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)N(CCCCO)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O4S/c22-12-5-4-11-20(15-8-2-1-3-9-15)18(26)19-17(23)14-7-6-10-16(13-14)21(24)25/h6-7,10,13,15,22H,1-5,8-9,11-12H2,(H,19,23,26)
InChIKeyDJQFZZVYEBAQFE-UHFFFAOYSA-N
XLogP3.02
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[cyclobutylmethyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]-3-nitrobenzamide
CID 1256159
N-(dibenzylcarbamothioyl)-3-nitrobenzamide
CID 2295529
N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
N-[(2R)-2-ethylpiperidine-1-carbothioyl]-3-nitrobenzamide
CID 886391
(dicyclohexylamino) 3-nitrobenzoate
CID 174450563
N-[2-(cycloheptylamino)ethyl]-3-nitrobenzamide;hydrochloride
CID 119621295
N-[(1R,5S)-9-cyclopropyl-9-azoniabicyclo[3.3.1]nonan-3-yl]-3-nitrobenzamide
CID 7402972
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-carbamothioyl-N-cyclobutyl-N-(3-hydroxypropyl)benzamide
CID 102862491
N-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]-N-cyclohexyl-3-nitrobenzamide
CID 3128602
N-[2-(3-cyclohexylpropylamino)-2-oxoethyl]-3-nitrobenzamide
CID 46461541
2-[(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 64813950

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide (CID 4233657) is N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)N(CCCCO)C1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is DJQFZZVYEBAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c22-12-5-4-11-20(15-8-2-1-3-9-15)18(26)19-17(23)14-7-6-10-16(13-14)21(24)25/h6-7,10,13,15,22H,1-5,8-9,11-12H2,(H,19,23,26).
What are the key properties of N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide?
N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 379.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4233657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).