4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C18H28N4S — CID 134437833

IUPAC4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C18H28N4S/c1-14-12-15(2)19-17(13-14)20-18(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3,(H,19,20,23)
InChIKeyKJUKCHCNHQQHRW-UHFFFAOYSA-N
MW332.52 g/mol
LogP3.35
Rot. Bonds2

About 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 134437833) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID134437833
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(C3CCCCC3)CC2)c1
InChIInChI=1S/C18H28N4S/c1-14-12-15(2)19-17(13-14)20-18(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3,(H,19,20,23)
InChIKeyKJUKCHCNHQQHRW-UHFFFAOYSA-N
XLogP3.35
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethyl-2-pyridinyl)-4-[(2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 134437838
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
CID 5172979
2-amino-N-(4,6-dimethyl-2-pyridinyl)cycloheptane-1-carboxamide
CID 114932391
N-(2-chloro-4,6-dimethylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 113104629
4-[(3S)-1,1-dioxothiolan-3-yl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8600244
4-(2,3-dihydro-1H-inden-2-yl)-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 100567403
N-(4,6-dimethyl-2-pyridinyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 86793417
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
4-cyclohexyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271620
4-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperazine-1-carbothioamide
CID 23885078
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 134437833) is 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(C3CCCCC3)CC2)c1.
What is the InChIKey of 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is KJUKCHCNHQQHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-14-12-15(2)19-17(13-14)20-18(23)22-10-8-21(9-11-22)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3,(H,19,20,23).
What are the key properties of 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 332.52 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 134437833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).