[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium

C22H36N3S+ — CID 4128648

IUPAC[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium
SMILESCCc1ccccc1NC(=S)N1CCC([NH+](C)C2CCCCC2C)CC1
InChIInChI=1S/C22H35N3S/c1-4-18-10-6-7-11-20(18)23-22(26)25-15-13-19(14-16-25)24(3)21-12-8-5-9-17(21)2/h6-7,10-11,17,19,21H,4-5,8-9,12-16H2,1-3H3,(H,23,26)/p+1
InChIKeyFJNBWAUXMMDIAO-UHFFFAOYSA-O
MW374.62 g/mol
LogP3.50
Rot. Bonds4

About [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium

[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium (PubChem CID 4128648) has the molecular formula C22H36N3S+ and a molecular weight of 374.62 g/mol. Its IUPAC name is [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium.

Molecular Properties

Compound Name[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium
PubChem CID4128648
Molecular FormulaC22H36N3S+
Molecular Weight374.62 g/mol
Exact Mass374.26
IUPAC Name[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium
SMILESCCc1ccccc1NC(=S)N1CCC([NH+](C)C2CCCCC2C)CC1
InChIInChI=1S/C22H35N3S/c1-4-18-10-6-7-11-20(18)23-22(26)25-15-13-19(14-16-25)24(3)21-12-8-5-9-17(21)2/h6-7,10-11,17,19,21H,4-5,8-9,12-16H2,1-3H3,(H,23,26)/p+1
InChIKeyFJNBWAUXMMDIAO-UHFFFAOYSA-O
XLogP3.50
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.62
LogP ≤ 53.50
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

2-ethyl-N-(2-ethylphenyl)piperidine-1-carbothioamide
CID 19654708
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
1-(cyclohexanecarbonylamino)-3-(2-ethylphenyl)thiourea
CID 8000921
4-[methyl-(2-methylcyclohexyl)amino]-N-(2-methylphenyl)piperidine-1-carbothioamide
CID 4564981
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
N-(2,6-diethylphenyl)azetidine-1-carbothioamide
CID 97184843
2-ethyl-N-(2-methylcyclohexyl)aniline
CID 43095688
1,3-bis(2-ethylphenyl)thiourea
CID 3034485
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
(3S)-1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512559
1-[(2-ethylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318533

Frequently Asked Questions

What is the IUPAC name of [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium?
The IUPAC name of [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium (CID 4128648) is [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium.
What is the SMILES notation for [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium?
The canonical SMILES for [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium is CCc1ccccc1NC(=S)N1CCC([NH+](C)C2CCCCC2C)CC1.
What is the InChIKey of [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium?
The InChIKey is FJNBWAUXMMDIAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H35N3S/c1-4-18-10-6-7-11-20(18)23-22(26)25-15-13-19(14-16-25)24(3)21-12-8-5-9-17(21)2/h6-7,10-11,17,19,21H,4-5,8-9,12-16H2,1-3H3,(H,23,26)/p+1.
What are the key properties of [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium?
[1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium has a molecular weight of 374.62 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-ethylphenyl)carbamothioyl]piperidin-4-yl]-methyl-(2-methylcyclohexyl)azanium is sourced from PubChem (CID 4128648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).