4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

C18H29N3S2 — CID 4295975

IUPAC4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C18H29N3S2/c1-4-5-11-20(2)16-9-12-21(13-10-16)18(22)19-15-7-6-8-17(14-15)23-3/h6-8,14,16H,4-5,9-13H2,1-3H3,(H,19,22)
InChIKeyXFOFOSTYFDQTOW-UHFFFAOYSA-N
MW351.59 g/mol
LogP4.30
Rot. Bonds6

About 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 4295975) has the molecular formula C18H29N3S2 and a molecular weight of 351.59 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID4295975
Molecular FormulaC18H29N3S2
Molecular Weight351.59 g/mol
Exact Mass351.18
IUPAC Name4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C18H29N3S2/c1-4-5-11-20(2)16-9-12-21(13-10-16)18(22)19-15-7-6-8-17(14-15)23-3/h6-8,14,16H,4-5,9-13H2,1-3H3,(H,19,22)
InChIKeyXFOFOSTYFDQTOW-UHFFFAOYSA-N
XLogP4.30
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 54.30
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

Thiourea, N-(3-(methylthio)phenyl)-
CID 2731100
N-(3-methoxypropyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2725136
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
N-(4-fluorophenyl)-N'-[3-(methylthio)phenyl]thiourea
CID 2731254
N1-[3-(methylthio)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2731350
4-methyl-N-[3-(methylsulfanyl)phenyl]piperazine-1-carboxamide
CID 311386
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
3-(4-fluorobenzyl)-N-[3-(methylthio)phenyl]tetrahydropyrimidine-1(2H)-carbothioamide
CID 4097934
3-[(2-fluorophenyl)methyl]-N-[3-(methylthio)phenyl]-1,3-diazinane-1-carbothioamide
CID 4256170
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[3-(methylthio)phenyl]-N-(thien-2-ylmethyl)thiourea
CID 5073167

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 4295975) is 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is CCCCN(C)C1CCN(C(=S)Nc2cccc(SC)c2)CC1.
What is the InChIKey of 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is XFOFOSTYFDQTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S2/c1-4-5-11-20(2)16-9-12-21(13-10-16)18(22)19-15-7-6-8-17(14-15)23-3/h6-8,14,16H,4-5,9-13H2,1-3H3,(H,19,22).
What are the key properties of 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 351.59 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4295975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).