N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

C14H20F2N3OS2+ — CID 2406175

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESOCC[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H19F2N3OS2/c15-13(16)22-12-3-1-11(2-4-12)17-14(21)19-7-5-18(6-8-19)9-10-20/h1-4,13,20H,5-10H2,(H,17,21)/p+1
InChIKeyMQLWCIDGFJLEIA-UHFFFAOYSA-O
MW348.46 g/mol
LogP0.89
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 2406175) has the molecular formula C14H20F2N3OS2+ and a molecular weight of 348.46 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID2406175
Molecular FormulaC14H20F2N3OS2+
Molecular Weight348.46 g/mol
Exact Mass348.10
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESOCC[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C14H19F2N3OS2/c15-13(16)22-12-3-1-11(2-4-12)17-14(21)19-7-5-18(6-8-19)9-10-20/h1-4,13,20H,5-10H2,(H,17,21)/p+1
InChIKeyMQLWCIDGFJLEIA-UHFFFAOYSA-O
XLogP0.89
TPSA39.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 50.89
H-Bond Donors ≤ 53
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 N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (CID 2406175) is N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is OCC[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is MQLWCIDGFJLEIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19F2N3OS2/c15-13(16)22-12-3-1-11(2-4-12)17-14(21)19-7-5-18(6-8-19)9-10-20/h1-4,13,20H,5-10H2,(H,17,21)/p+1.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 348.46 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2406175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).