N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide

C15H20F2N2S2 — CID 4175724

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2S2/c1-10-7-11(2)9-19(8-10)15(20)18-12-3-5-13(6-4-12)21-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)
InChIKeyVFQMVPUYWSZTNA-UHFFFAOYSA-N
MW330.47 g/mol
LogP4.68
Rot. Bonds3

About N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide (PubChem CID 4175724) has the molecular formula C15H20F2N2S2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
PubChem CID4175724
Molecular FormulaC15H20F2N2S2
Molecular Weight330.47 g/mol
Exact Mass330.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
SMILESCC1CC(C)CN(C(=S)Nc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H20F2N2S2/c1-10-7-11(2)9-19(8-10)15(20)18-12-3-5-13(6-4-12)21-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20)
InChIKeyVFQMVPUYWSZTNA-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.68
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-Butyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2356658
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-(4-fluorophenyl)-4-methyl-1-piperidinecarbothioamide
CID 681249
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
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
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide (CID 4175724) is N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide is CC1CC(C)CN(C(=S)Nc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
The InChIKey is VFQMVPUYWSZTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S2/c1-10-7-11(2)9-19(8-10)15(20)18-12-3-5-13(6-4-12)21-14(16)17/h3-6,10-11,14H,7-9H2,1-2H3,(H,18,20).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide has a molecular weight of 330.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide is sourced from PubChem (CID 4175724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).