N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide

C22H24N4O4S — CID 4939105

IUPACN-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCN(C(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C22H24N4O4S/c1-25(16-7-3-2-4-8-16)21(28)18-9-5-6-10-19(18)23-22(31)24-20(27)15-11-13-17(14-12-15)26(29)30/h5-6,9-14,16H,2-4,7-8H2,1H3,(H2,23,24,27,31)
InChIKeyFGKZSNBSCOHDQY-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.13
Rot. Bonds5

About N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide

N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide (PubChem CID 4939105) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
PubChem CID4939105
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCN(C(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C22H24N4O4S/c1-25(16-7-3-2-4-8-16)21(28)18-9-5-6-10-19(18)23-22(31)24-20(27)15-11-13-17(14-12-15)26(29)30/h5-6,9-14,16H,2-4,7-8H2,1H3,(H2,23,24,27,31)
InChIKeyFGKZSNBSCOHDQY-UHFFFAOYSA-N
XLogP4.13
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[cyclohexyl(methyl)carbamothioyl]-4-nitrobenzamide
CID 4923278
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-cyclohexyl-N-methyl-2-(2-methylpropanoylcarbamothioylamino)benzamide
CID 4939111
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
CID 4957122
N-cyclohexyl-2-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 4938931
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-cyclohexyl-2-[(2-methoxybenzoyl)amino]-N-methylbenzamide
CID 4938981
N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
CID 4939099
N-cyclohexyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234541
N-[methyl-(1-methylpiperidin-1-ium-4-yl)carbamothioyl]-4-nitrobenzamide
CID 2438865
3,5-dichloro-N-[2-[cyclohexyl(methyl)carbamoyl]phenyl]benzamide
CID 17133511

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide (CID 4939105) is N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide is CN(C(=O)c1ccccc1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The InChIKey is FGKZSNBSCOHDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-25(16-7-3-2-4-8-16)21(28)18-9-5-6-10-19(18)23-22(31)24-20(27)15-11-13-17(14-12-15)26(29)30/h5-6,9-14,16H,2-4,7-8H2,1H3,(H2,23,24,27,31).
What are the key properties of N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide has a molecular weight of 440.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4939105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).