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

C19H29N3S2 — CID 4114048

IUPAC4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(N(C)C3CCCC3)CC2)c1
InChIInChI=1S/C19H29N3S2/c1-21(16-7-3-4-8-16)17-10-12-22(13-11-17)19(23)20-15-6-5-9-18(14-15)24-2/h5-6,9,14,16-17H,3-4,7-8,10-13H2,1-2H3,(H,20,23)
InChIKeyBPMOZRZGWRJIDF-UHFFFAOYSA-N
MW363.60 g/mol
LogP4.44
Rot. Bonds4

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

4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 4114048) has the molecular formula C19H29N3S2 and a molecular weight of 363.60 g/mol. Its IUPAC name is 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID4114048
Molecular FormulaC19H29N3S2
Molecular Weight363.60 g/mol
Exact Mass363.18
IUPAC Name4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(N(C)C3CCCC3)CC2)c1
InChIInChI=1S/C19H29N3S2/c1-21(16-7-3-4-8-16)17-10-12-22(13-11-17)19(23)20-15-6-5-9-18(14-15)24-2/h5-6,9,14,16-17H,3-4,7-8,10-13H2,1-2H3,(H,20,23)
InChIKeyBPMOZRZGWRJIDF-UHFFFAOYSA-N
XLogP4.44
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.60
LogP ≤ 54.44
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-methyl-N-[3-(methylsulfanyl)phenyl]piperazine-1-carboxamide
CID 311386
1-Cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
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
N'-[3-(methylthio)phenyl]-N-(3-pyrrolidin-1-ylpropyl)-N-(thien-2-ylmethyl)thiourea
CID 16187683
Ethyl 4-[(2-methoxyethyl)({[3-(methylthio)phenyl]amino}carbonothioyl)amino]piperidine-1-carboxylate
CID 16189273

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 4114048) is 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is CSc1cccc(NC(=S)N2CCC(N(C)C3CCCC3)CC2)c1.
What is the InChIKey of 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is BPMOZRZGWRJIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3S2/c1-21(16-7-3-4-8-16)17-10-12-22(13-11-17)19(23)20-15-6-5-9-18(14-15)24-2/h5-6,9,14,16-17H,3-4,7-8,10-13H2,1-2H3,(H,20,23).
What are the key properties of 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 363.60 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentyl(methyl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 4114048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).