N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide

C21H25N3S — CID 5375910

IUPACN-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN=C1Cc1cccc2ccccc12
InChIInChI=1S/C21H25N3S/c25-21(23-18-10-2-1-3-11-18)24-14-13-22-20(24)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18H,1-3,10-11,13-15H2,(H,23,25)
InChIKeyAIRBRFDWKPYDGB-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.30
Rot. Bonds3

About N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide

N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide (PubChem CID 5375910) has the molecular formula C21H25N3S and a molecular weight of 351.52 g/mol. Its IUPAC name is N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide
PubChem CID5375910
Molecular FormulaC21H25N3S
Molecular Weight351.52 g/mol
Exact Mass351.18
IUPAC NameN-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide
SMILESS=C(NC1CCCCC1)N1CCN=C1Cc1cccc2ccccc12
InChIInChI=1S/C21H25N3S/c25-21(23-18-10-2-1-3-11-18)24-14-13-22-20(24)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18H,1-3,10-11,13-15H2,(H,23,25)
InChIKeyAIRBRFDWKPYDGB-UHFFFAOYSA-N
XLogP4.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)cyclopentyl]-[2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazol-1-yl]methanone
CID 3679120
N-butyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carboxamide
CID 610516
N-cyclopropyl-4-(naphthalen-1-ylmethyl)piperazine-1-carbothioamide
CID 9097509
N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
CID 116509884
N-cyclohexyl-1,2-dihydroimidazo[1,2-a]benzimidazole-3-carbothioamide
CID 7504061
N-cyclohexyl-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]acetamide
CID 9046933
2-[[4-cyclohexyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 3410533
N-(naphthalen-1-ylmethyl)cycloheptanamine;hydrochloride
CID 17294536
N-cyclopentyl-2,3-dihydroindole-1-carbothioamide
CID 19686662
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625308
N-cyclopropyl-2-naphthalen-1-ylacetamide
CID 976036
(2S)-N-cyclooctyl-3-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724215

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide?
The IUPAC name of N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide (CID 5375910) is N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide.
What is the SMILES notation for N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide?
The canonical SMILES for N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide is S=C(NC1CCCCC1)N1CCN=C1Cc1cccc2ccccc12.
What is the InChIKey of N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide?
The InChIKey is AIRBRFDWKPYDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3S/c25-21(23-18-10-2-1-3-11-18)24-14-13-22-20(24)15-17-9-6-8-16-7-4-5-12-19(16)17/h4-9,12,18H,1-3,10-11,13-15H2,(H,23,25).
What are the key properties of N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide?
N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide has a molecular weight of 351.52 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(naphthalen-1-ylmethyl)-4,5-dihydroimidazole-1-carbothioamide is sourced from PubChem (CID 5375910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).