4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

C17H27N3S2 — CID 3452632

IUPAC4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1
InChIInChI=1S/C17H27N3S2/c1-13(2)19(3)15-8-10-20(11-9-15)17(21)18-14-6-5-7-16(12-14)22-4/h5-7,12-13,15H,8-11H2,1-4H3,(H,18,21)
InChIKeyPRLQMJJWUYWCRM-UHFFFAOYSA-N
MW337.56 g/mol
LogP3.91
Rot. Bonds4

About 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 3452632) has the molecular formula C17H27N3S2 and a molecular weight of 337.56 g/mol. Its IUPAC name is 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID3452632
Molecular FormulaC17H27N3S2
Molecular Weight337.56 g/mol
Exact Mass337.16
IUPAC Name4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1
InChIInChI=1S/C17H27N3S2/c1-13(2)19(3)15-8-10-20(11-9-15)17(21)18-14-6-5-7-16(12-14)22-4/h5-7,12-13,15H,8-11H2,1-4H3,(H,18,21)
InChIKeyPRLQMJJWUYWCRM-UHFFFAOYSA-N
XLogP3.91
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 53.91
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

4-[methyl(propan-2-yl)amino]-N-(4-phenoxyphenyl)piperidine-1-carbothioamide
CID 46371875
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404
4-[methyl(propan-2-yl)amino]-N-phenylpiperidine-1-carboxamide
CID 3451208
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3786702
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
CID 4097934
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 3452632) is 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is CSc1cccc(NC(=S)N2CCC(N(C)C(C)C)CC2)c1.
What is the InChIKey of 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is PRLQMJJWUYWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S2/c1-13(2)19(3)15-8-10-20(11-9-15)17(21)18-14-6-5-7-16(12-14)22-4/h5-7,12-13,15H,8-11H2,1-4H3,(H,18,21).
What are the key properties of 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 337.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3452632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).