N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

C25H33N3O2S — CID 54787541

IUPACN-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2S/c29-22(26-19-6-2-1-3-7-19)20-8-4-5-9-21(20)27-24(31)28-23(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h4-5,8-9,16-19H,1-3,6-7,10-15H2,(H,26,29)(H2,27,28,30,31)
InChIKeyJIBQZSPPLILUSR-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.78
Rot. Bonds4

About N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide

N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (PubChem CID 54787541) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
PubChem CID54787541
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide
SMILESO=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2S/c29-22(26-19-6-2-1-3-7-19)20-8-4-5-9-21(20)27-24(31)28-23(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h4-5,8-9,16-19H,1-3,6-7,10-15H2,(H,26,29)(H2,27,28,30,31)
InChIKeyJIBQZSPPLILUSR-UHFFFAOYSA-N
XLogP4.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.78
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

2-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 1226733
2-[(4-chlorobenzoyl)carbamothioylamino]-N-cyclohexylbenzamide
CID 1015644
5-(1-adamantyl)-N-[2-(cyclohexylcarbamoyl)phenyl]furan-2-carboxamide
CID 5298274
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
N-cyclohexyl-2-[(4-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4948989
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
N-[[2-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787738
N-cyclopentyl-2-[(2,2-dichlorocyclopropanecarbonyl)amino]benzamide
CID 17421584
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066
2-[(2-cyclohexylacetyl)amino]-N-cyclopropylbenzamide
CID 34280929
methyl 4-[[2-(cyclohexylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178227

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide (CID 54787541) is N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is O=C(NC1CCCCC1)c1ccccc1NC(=S)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
The InChIKey is JIBQZSPPLILUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c29-22(26-19-6-2-1-3-7-19)20-8-4-5-9-21(20)27-24(31)28-23(30)25-13-16-10-17(14-25)12-18(11-16)15-25/h4-5,8-9,16-19H,1-3,6-7,10-15H2,(H,26,29)(H2,27,28,30,31).
What are the key properties of N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide?
N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide has a molecular weight of 439.63 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 54787541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).