1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea

C13H17F2N3S2 — CID 2372159

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea
SMILESFC(F)Sc1ccc(NC(=S)NN2CCCCC2)cc1
InChIInChI=1S/C13H17F2N3S2/c14-12(15)20-11-6-4-10(5-7-11)16-13(19)17-18-8-2-1-3-9-18/h4-7,12H,1-3,8-9H2,(H2,16,17,19)
InChIKeyXCFYAZRMAZTLOH-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.69
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea (PubChem CID 2372159) has the molecular formula C13H17F2N3S2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea
PubChem CID2372159
Molecular FormulaC13H17F2N3S2
Molecular Weight317.43 g/mol
Exact Mass317.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea
SMILESFC(F)Sc1ccc(NC(=S)NN2CCCCC2)cc1
InChIInChI=1S/C13H17F2N3S2/c14-12(15)20-11-6-4-10(5-7-11)16-13(19)17-18-8-2-1-3-9-18/h4-7,12H,1-3,8-9H2,(H2,16,17,19)
InChIKeyXCFYAZRMAZTLOH-UHFFFAOYSA-N
XLogP3.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N1-[3-(methylthio)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2731350
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
Semicarbazide, 1,1-dimethyl-4-(p-(methylthio)phenyl)-3-thio-
CID 3004640
N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
CID 2462697
N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 3682060
N-[4-(difluoromethylsulfanyl)phenyl]-3,5-dimethylpiperidine-1-carbothioamide
CID 4175724
N-(4-methylthiophenyl)hydrazinecarbothioamide
CID 28934715
[[4-(Difluoromethylsulfanyl)phenyl]carbamothioylamino]urea
CID 2422715

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea (CID 2372159) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea is FC(F)Sc1ccc(NC(=S)NN2CCCCC2)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea?
The InChIKey is XCFYAZRMAZTLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3S2/c14-12(15)20-11-6-4-10(5-7-11)16-13(19)17-18-8-2-1-3-9-18/h4-7,12H,1-3,8-9H2,(H2,16,17,19).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea has a molecular weight of 317.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-piperidin-1-ylthiourea is sourced from PubChem (CID 2372159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).