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

C16H23F2N3O2S3 — CID 43077027

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C16H23F2N3O2S3/c1-2-11-26(22,23)21-9-7-13(8-10-21)20-16(24)19-12-3-5-14(6-4-12)25-15(17)18/h3-6,13,15H,2,7-11H2,1H3,(H2,19,20,24)
InChIKeyHXSTUIYURVBDIY-UHFFFAOYSA-N
MW423.58 g/mol
LogP3.49
Rot. Bonds7

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

1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea (PubChem CID 43077027) has the molecular formula C16H23F2N3O2S3 and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
PubChem CID43077027
Molecular FormulaC16H23F2N3O2S3
Molecular Weight423.58 g/mol
Exact Mass423.09
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea
SMILESCCCS(=O)(=O)N1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C16H23F2N3O2S3/c1-2-11-26(22,23)21-9-7-13(8-10-21)20-16(24)19-12-3-5-14(6-4-12)25-15(17)18/h3-6,13,15H,2,7-11H2,1H3,(H2,19,20,24)
InChIKeyHXSTUIYURVBDIY-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.49
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

1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-(2,5-dimethylphenyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077031
1-propyl-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077022
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
ethyl 4-[(1-propylsulfonylpiperidin-4-yl)carbamoylamino]benzoate
CID 47039944
1-(3-methylsulfanylpropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077015
N-[1-[4-(difluoromethylsulfanyl)benzoyl]piperidin-4-yl]propane-1-sulfonamide
CID 38817744
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
N-[4-(difluoromethylsulfanyl)phenyl]-1-propylpiperidin-4-amine
CID 43673068
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
N-[4-(cyclopropylcarbamoylamino)phenyl]-4-(difluoromethylsulfanyl)benzamide
CID 55531977

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea (CID 43077027) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea is CCCS(=O)(=O)N1CCC(NC(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
The InChIKey is HXSTUIYURVBDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O2S3/c1-2-11-26(22,23)21-9-7-13(8-10-21)20-16(24)19-12-3-5-14(6-4-12)25-15(17)18/h3-6,13,15H,2,7-11H2,1H3,(H2,19,20,24).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea has a molecular weight of 423.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-(1-propylsulfonylpiperidin-4-yl)thiourea is sourced from PubChem (CID 43077027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).