3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

C15H21F2N3S2 — CID 2496806

IUPAC3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H21F2N3S2/c1-19-9-7-12(8-10-19)20(2)15(21)18-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14H,7-10H2,1-2H3,(H,18,21)
InChIKeyFYOQYIXESROLGZ-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.72
Rot. Bonds4

About 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea

3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 2496806) has the molecular formula C15H21F2N3S2 and a molecular weight of 345.48 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID2496806
Molecular FormulaC15H21F2N3S2
Molecular Weight345.48 g/mol
Exact Mass345.11
IUPAC Name3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H21F2N3S2/c1-19-9-7-12(8-10-19)20(2)15(21)18-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14H,7-10H2,1-2H3,(H,18,21)
InChIKeyFYOQYIXESROLGZ-UHFFFAOYSA-N
XLogP3.72
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (CID 2496806) is 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is CN1CCC(N(C)C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is FYOQYIXESROLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3S2/c1-19-9-7-12(8-10-19)20(2)15(21)18-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14H,7-10H2,1-2H3,(H,18,21).
What are the key properties of 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 345.48 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 2496806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).