4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide

C18H26N2OS — CID 916680

IUPAC4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)14-11-9-13(10-12-14)16(21)20-17(22)19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyXPJQDPHXXIGAKN-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.92
Rot. Bonds2

About 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide

4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide (PubChem CID 916680) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide
PubChem CID916680
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)14-11-9-13(10-12-14)16(21)20-17(22)19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyXPJQDPHXXIGAKN-UHFFFAOYSA-N
XLogP3.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide?
The IUPAC name of 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide (CID 916680) is 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide?
The InChIKey is XPJQDPHXXIGAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-18(2,3)14-11-9-13(10-12-14)16(21)20-17(22)19-15-7-5-4-6-8-15/h9-12,15H,4-8H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide?
4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide has a molecular weight of 318.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(cyclohexylcarbamothioyl)benzamide is sourced from PubChem (CID 916680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).