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

C14H19F2N3OS2 — CID 2406176

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(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)
InChIKeyMQLWCIDGFJLEIA-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.31
Rot. Bonds5

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

N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 2406176) has the molecular formula C14H19F2N3OS2 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID2406176
Molecular FormulaC14H19F2N3OS2
Molecular Weight347.46 g/mol
Exact Mass347.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESOCCN1CCN(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)
InChIKeyMQLWCIDGFJLEIA-UHFFFAOYSA-N
XLogP2.31
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[(Phenylamino)thioxomethyl]piperazinyl}ethan-1-ol
CID 785529
1-[4-(Difluoromethylsulfanyl)phenyl]-3-(4-hydroxycyclohexyl)thiourea
CID 2377835
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
3-[4-(Difluoromethylsulfanyl)phenyl]-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 2496806
N-[4-(difluoromethylsulfanyl)phenyl]-3-hydroxypiperidine-1-carbothioamide
CID 3913511
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carbothioamide
CID 2478497
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-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 800373
1-[4-(Difluoromethylsulfanyl)phenyl]-3-morpholin-4-ylthiourea
CID 2372127

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 2406176) is N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide is OCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is MQLWCIDGFJLEIA-UHFFFAOYSA-N. 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).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide has a molecular weight of 347.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2406176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).