4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C19H22F2N4OS — CID 53257109

IUPAC4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)F)c3)CC2)c1
InChIInChI=1S/C19H22F2N4OS/c1-13-10-14(2)22-17(11-13)23-19(27)25-8-6-24(7-9-25)15-4-3-5-16(12-15)26-18(20)21/h3-5,10-12,18H,6-9H2,1-2H3,(H,22,23,27)
InChIKeyHUWYRKYOJXLBIO-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.82
Rot. Bonds4

About 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257109) has the molecular formula C19H22F2N4OS and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257109
Molecular FormulaC19H22F2N4OS
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)F)c3)CC2)c1
InChIInChI=1S/C19H22F2N4OS/c1-13-10-14(2)22-17(11-13)23-19(27)25-8-6-24(7-9-25)15-4-3-5-16(12-15)26-18(20)21/h3-5,10-12,18H,6-9H2,1-2H3,(H,22,23,27)
InChIKeyHUWYRKYOJXLBIO-UHFFFAOYSA-N
XLogP3.82
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257109) is 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)F)c3)CC2)c1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is HUWYRKYOJXLBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4OS/c1-13-10-14(2)22-17(11-13)23-19(27)25-8-6-24(7-9-25)15-4-3-5-16(12-15)26-18(20)21/h3-5,10-12,18H,6-9H2,1-2H3,(H,22,23,27).
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 392.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).