butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium

C20H34N3S+ — CID 3503485

IUPACbutan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium
SMILESCCC(C)[NH+](C)C1CCN(C(=S)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H33N3S/c1-7-17(5)22(6)18-8-10-23(11-9-18)20(24)21-19-15(3)12-14(2)13-16(19)4/h12-13,17-18H,7-11H2,1-6H3,(H,21,24)/p+1
InChIKeyFKKUKHGYUXYDED-UHFFFAOYSA-O
MW348.58 g/mol
LogP3.09
Rot. Bonds4

About butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium

butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium (PubChem CID 3503485) has the molecular formula C20H34N3S+ and a molecular weight of 348.58 g/mol. Its IUPAC name is butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium.

Molecular Properties

Compound Namebutan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium
PubChem CID3503485
Molecular FormulaC20H34N3S+
Molecular Weight348.58 g/mol
Exact Mass348.25
IUPAC Namebutan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium
SMILESCCC(C)[NH+](C)C1CCN(C(=S)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H33N3S/c1-7-17(5)22(6)18-8-10-23(11-9-18)20(24)21-19-15(3)12-14(2)13-16(19)4/h12-13,17-18H,7-11H2,1-6H3,(H,21,24)/p+1
InChIKeyFKKUKHGYUXYDED-UHFFFAOYSA-O
XLogP3.09
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.58
LogP ≤ 53.09
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

4-[methyl-(2-methylcyclohexyl)amino]-N-(2,4,6-trimethylphenyl)piperidine-1-carbothioamide
CID 4564967
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4095879
2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 111117369
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
4-[cyclopentyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4119386
1-(2-methylpropanoyl)-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 31697184
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
3-(diethylamino)-N-(2,4,6-trimethylphenyl)pyrrolidine-1-carboxamide
CID 72844192
4-[cycloheptyl(methyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carbothioamide
CID 4668355

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium?
The IUPAC name of butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium (CID 3503485) is butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium.
What is the SMILES notation for butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium?
The canonical SMILES for butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium is CCC(C)[NH+](C)C1CCN(C(=S)Nc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium?
The InChIKey is FKKUKHGYUXYDED-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3S/c1-7-17(5)22(6)18-8-10-23(11-9-18)20(24)21-19-15(3)12-14(2)13-16(19)4/h12-13,17-18H,7-11H2,1-6H3,(H,21,24)/p+1.
What are the key properties of butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium?
butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium has a molecular weight of 348.58 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-methyl-[1-[(2,4,6-trimethylphenyl)carbamothioyl]piperidin-4-yl]azanium is sourced from PubChem (CID 3503485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).