N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide

C15H21F2N3S2 — CID 2462697

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H21F2N3S2/c1-2-7-19-8-10-20(11-9-19)15(21)18-12-3-5-13(6-4-12)22-14(16)17/h3-6,14H,2,7-11H2,1H3,(H,18,21)
InChIKeyCZSZWIWQQIRQRU-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.73
Rot. Bonds5

About N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide (PubChem CID 2462697) has the molecular formula C15H21F2N3S2 and a molecular weight of 345.48 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
PubChem CID2462697
Molecular FormulaC15H21F2N3S2
Molecular Weight345.48 g/mol
Exact Mass345.11
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide
SMILESCCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C15H21F2N3S2/c1-2-7-19-8-10-20(11-9-19)15(21)18-12-3-5-13(6-4-12)22-14(16)17/h3-6,14H,2,7-11H2,1H3,(H,18,21)
InChIKeyCZSZWIWQQIRQRU-UHFFFAOYSA-N
XLogP3.73
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
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
4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
N-[4-(difluoromethylsulfanyl)phenyl]-2,6-dimethylmorpholine-4-carbothioamide
CID 4084703
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
N-(4-(Methylthio)phenyl)thiourea
CID 1471597
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
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
1-Benzyl-3-[4-(difluoromethylsulfanyl)phenyl]-1-[3-(dimethylamino)propyl]thiourea
CID 2541230
1-[4-(Difluoromethylsulfanyl)phenyl]-3-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioylamino]cyclohexyl]thiourea
CID 3642889

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide (CID 2462697) is N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide is CCCN1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide?
The InChIKey is CZSZWIWQQIRQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3S2/c1-2-7-19-8-10-20(11-9-19)15(21)18-12-3-5-13(6-4-12)22-14(16)17/h3-6,14H,2,7-11H2,1H3,(H,18,21).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide has a molecular weight of 345.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 2462697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).