1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide

C14H18ClFN2S2 — CID 102616110

IUPAC1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18ClFN2S2/c1-20-14(13(17)19)4-6-18(7-5-14)9-10-8-11(16)2-3-12(10)15/h2-3,8H,4-7,9H2,1H3,(H2,17,19)
InChIKeySNRNKEKAUTWMJN-UHFFFAOYSA-N
MW332.90 g/mol
LogP3.46
Rot. Bonds4

About 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide

1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide (PubChem CID 102616110) has the molecular formula C14H18ClFN2S2 and a molecular weight of 332.90 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
PubChem CID102616110
Molecular FormulaC14H18ClFN2S2
Molecular Weight332.90 g/mol
Exact Mass332.06
IUPAC Name1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
SMILESCSC1(C(N)=S)CCN(Cc2cc(F)ccc2Cl)CC1
InChIInChI=1S/C14H18ClFN2S2/c1-20-14(13(17)19)4-6-18(7-5-14)9-10-8-11(16)2-3-12(10)15/h2-3,8H,4-7,9H2,1H3,(H2,17,19)
InChIKeySNRNKEKAUTWMJN-UHFFFAOYSA-N
XLogP3.46
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.90
LogP ≤ 53.46
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

1-[(2-fluoro-3-methoxyphenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide
CID 104792164
1-[(2,4-difluorophenyl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108688
1-[(2-chloro-5-methylsulfanylphenyl)methyl]-4,4-difluoropiperidine
CID 123216144
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 102616251
1-[(2-chloro-5-fluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964608
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 99827339
2-[(2-chloro-5-fluorophenyl)methyl-ethylamino]ethanethioamide
CID 102616093
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 107455223
10-[(2-chloro-5-fluorophenyl)methyl]-6,10-diazaspiro[4.6]undecane
CID 102620775
2-[(2-chloro-5-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120966877
1-[(2-chloro-5-fluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 102616840
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103576941

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide (CID 102616110) is 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide is CSC1(C(N)=S)CCN(Cc2cc(F)ccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
The InChIKey is SNRNKEKAUTWMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2S2/c1-20-14(13(17)19)4-6-18(7-5-14)9-10-8-11(16)2-3-12(10)15/h2-3,8H,4-7,9H2,1H3,(H2,17,19).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide?
1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide has a molecular weight of 332.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)methyl]-4-methylsulfanylpiperidine-4-carbothioamide is sourced from PubChem (CID 102616110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).