2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

C24H28ClN3O2S — CID 17188800

IUPAC2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C24H28ClN3O2S/c1-15(2)16-8-10-17(11-9-16)22(29)28-24(31)27-19-12-13-21(25)20(14-19)23(30)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyQTOGHIQYEJHFFM-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.65
Rot. Bonds5

About 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide

2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (PubChem CID 17188800) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
PubChem CID17188800
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
InChIInChI=1S/C24H28ClN3O2S/c1-15(2)16-8-10-17(11-9-16)22(29)28-24(31)27-19-12-13-21(25)20(14-19)23(30)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,30)(H2,27,28,29,31)
InChIKeyQTOGHIQYEJHFFM-UHFFFAOYSA-N
XLogP5.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
2-chloro-N-cyclohexyl-5-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17188787
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17188768
1-N-cyclohexyl-4-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109044795
2-chloro-N-cyclohexyl-5-(heptanoylcarbamothioylamino)benzamide
CID 54789372
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
2-chloro-N-cyclohexyl-5-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 17188698
2-chloro-N-cyclohexyl-5-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 17188749
2-chloro-N-cyclohexyl-5-(cyclohexylcarbamoylamino)benzamide
CID 17188470
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
2-chloro-N-cyclohexyl-5-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 17188686
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide (CID 17188800) is 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1.
What is the InChIKey of 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
The InChIKey is QTOGHIQYEJHFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-15(2)16-8-10-17(11-9-16)22(29)28-24(31)27-19-12-13-21(25)20(14-19)23(30)26-18-6-4-3-5-7-18/h8-15,18H,3-7H2,1-2H3,(H,26,30)(H2,27,28,29,31).
What are the key properties of 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide?
2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide has a molecular weight of 458.03 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-5-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17188800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).