N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide

C15H19N3O3S — CID 4923278

IUPACN-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C15H19N3O3S/c1-17(12-5-3-2-4-6-12)15(22)16-14(19)11-7-9-13(10-8-11)18(20)21/h7-10,12H,2-6H2,1H3,(H,16,19,22)
InChIKeySKNDGWUVRKLHFP-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.87
Rot. Bonds3

About N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide

N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 4923278) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
PubChem CID4923278
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC NameN-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
SMILESCN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C15H19N3O3S/c1-17(12-5-3-2-4-6-12)15(22)16-14(19)11-7-9-13(10-8-11)18(20)21/h7-10,12H,2-6H2,1H3,(H,16,19,22)
InChIKeySKNDGWUVRKLHFP-UHFFFAOYSA-N
XLogP2.87
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
CID 2438865
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 4939105
3-(2-chloro-5-nitrophenyl)-1-cyclohexyl-1-methylthiourea
CID 7942200
4-bromo-N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]benzamide
CID 3381998
N-[cyclohexyl(methyl)carbamothioyl]-4-hexoxybenzamide
CID 4934068
N-cyclododecyl-4-nitrobenzamide
CID 19168070
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-4-nitrobenzamide
CID 54037439
N-[(4-nitrobenzoyl)amino]carbamodithioate
CID 135778383
N-[cyclohexyl(methyl)carbamothioyl]cyclohexanecarboxamide
CID 4778356
N-[cyclohexyl(4-hydroxybutyl)carbamothioyl]-3-nitrobenzamide
CID 4233657
N-(2-chloro-5-nitrophenyl)-N'-cyclohexyl-N'-methyloxamide
CID 108503669
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide (CID 4923278) is N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide is CN(C(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is SKNDGWUVRKLHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-17(12-5-3-2-4-6-12)15(22)16-14(19)11-7-9-13(10-8-11)18(20)21/h7-10,12H,2-6H2,1H3,(H,16,19,22).
What are the key properties of N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide?
N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 321.40 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 4923278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).