N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide

C22H24IN3O2S — CID 4929502

IUPACN-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1I)c1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H24IN3O2S/c1-26(22(29)25-20(27)16-11-5-7-13-18(16)23)19-14-8-6-12-17(19)21(28)24-15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyJMUXQYFDDILJSJ-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.50
Rot. Bonds4

About N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide

N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide (PubChem CID 4929502) has the molecular formula C22H24IN3O2S and a molecular weight of 521.42 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
PubChem CID4929502
Molecular FormulaC22H24IN3O2S
Molecular Weight521.42 g/mol
Exact Mass521.06
IUPAC NameN-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
SMILESCN(C(=S)NC(=O)c1ccccc1I)c1ccccc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H24IN3O2S/c1-26(22(29)25-20(27)16-11-5-7-13-18(16)23)19-14-8-6-12-17(19)21(28)24-15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10H2,1H3,(H,24,28)(H,25,27,29)
InChIKeyJMUXQYFDDILJSJ-UHFFFAOYSA-N
XLogP4.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
CID 4929534
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
CID 6233422
4-[(2-iodobenzoyl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 108559708
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
N-cyclohexyl-2-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzamide
CID 2956335
2-[[2-(4-bromophenoxy)acetyl]-methylamino]-N-cyclohexylbenzamide
CID 4929352
2-iodo-N-(oxan-4-yl)benzamide
CID 61063086
N-(4-aminocyclohexyl)-2-[cyclopropanecarbonyl(methyl)amino]benzamide
CID 119478823
2-iodo-N-(1-propanoylpiperidin-4-yl)benzamide
CID 108550284

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide?
The IUPAC name of N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide (CID 4929502) is N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide?
The canonical SMILES for N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide is CN(C(=S)NC(=O)c1ccccc1I)c1ccccc1C(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide?
The InChIKey is JMUXQYFDDILJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24IN3O2S/c1-26(22(29)25-20(27)16-11-5-7-13-18(16)23)19-14-8-6-12-17(19)21(28)24-15-9-3-2-4-10-15/h5-8,11-15H,2-4,9-10H2,1H3,(H,24,28)(H,25,27,29).
What are the key properties of N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide?
N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide has a molecular weight of 521.42 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide is sourced from PubChem (CID 4929502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).