1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide

C15H21ClN2S — CID 107161488

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(CN2CCC(C)(C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2S/c1-11-3-4-12(13(16)9-11)10-18-7-5-15(2,6-8-18)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19)
InChIKeyFJFRIESYYCEZPD-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.54
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide

1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide (PubChem CID 107161488) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide
PubChem CID107161488
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide
SMILESCc1ccc(CN2CCC(C)(C(N)=S)CC2)c(Cl)c1
InChIInChI=1S/C15H21ClN2S/c1-11-3-4-12(13(16)9-11)10-18-7-5-15(2,6-8-18)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19)
InChIKeyFJFRIESYYCEZPD-UHFFFAOYSA-N
XLogP3.54
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 106865235
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperazine
CID 121478180
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
CID 115695637
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
2-(2-chloro-4-methylphenyl)ethanethioamide
CID 106863362
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106864116
1-[(3-hydroxyphenyl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161649
[3-chloro-4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methanamine
CID 102662930
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-4-yl]oxyethanol
CID 106869305
1-[(2-chloro-4-methylphenyl)methyl]-3-ethyl-3-methylpiperazine
CID 106870298
4-[(4,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481917

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide (CID 107161488) is 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide is Cc1ccc(CN2CCC(C)(C(N)=S)CC2)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
The InChIKey is FJFRIESYYCEZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-11-3-4-12(13(16)9-11)10-18-7-5-15(2,6-8-18)14(17)19/h3-4,9H,5-8,10H2,1-2H3,(H2,17,19).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide?
1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-4-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 107161488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).