cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

C21H34N3S+ — CID 5216675

IUPACcyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCc1ccc(C)c(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H33N3S/c1-16-9-10-17(2)20(15-16)22-21(25)24-13-11-19(12-14-24)23(3)18-7-5-4-6-8-18/h9-10,15,18-19H,4-8,11-14H2,1-3H3,(H,22,25)/p+1
InChIKeyBTGCMUPZDQJSAS-UHFFFAOYSA-O
MW360.59 g/mol
LogP3.31
Rot. Bonds3

About cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (PubChem CID 5216675) has the molecular formula C21H34N3S+ and a molecular weight of 360.59 g/mol. Its IUPAC name is cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
PubChem CID5216675
Molecular FormulaC21H34N3S+
Molecular Weight360.59 g/mol
Exact Mass360.25
IUPAC Namecyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCc1ccc(C)c(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H33N3S/c1-16-9-10-17(2)20(15-16)22-21(25)24-13-11-19(12-14-24)23(3)18-7-5-4-6-8-18/h9-10,15,18-19H,4-8,11-14H2,1-3H3,(H,22,25)/p+1
InChIKeyBTGCMUPZDQJSAS-UHFFFAOYSA-O
XLogP3.31
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,5-dimethylphenyl)piperidine-1-carbothioamide
CID 1430280
N-(2,5-dimethylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazine-1-carbothioamide
CID 8600282
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
CID 4752589

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The IUPAC name of cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (CID 5216675) is cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.
What is the SMILES notation for cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The canonical SMILES for cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is Cc1ccc(C)c(NC(=S)N2CCC([NH+](C)C3CCCCC3)CC2)c1.
What is the InChIKey of cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The InChIKey is BTGCMUPZDQJSAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3S/c1-16-9-10-17(2)20(15-16)22-21(25)24-13-11-19(12-14-24)23(3)18-7-5-4-6-8-18/h9-10,15,18-19H,4-8,11-14H2,1-3H3,(H,22,25)/p+1.
What are the key properties of cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium has a molecular weight of 360.59 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is sourced from PubChem (CID 5216675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).