1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea

C15H21F2N3S2 — CID 2373270

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@H]1CCC[C@H](C)N1NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H21F2N3S2/c1-10-4-3-5-11(2)20(10)19-15(21)18-12-6-8-13(9-7-12)22-14(16)17/h6-11,14H,3-5H2,1-2H3,(H2,18,19,21)/t10-,11-/m0/s1
InChIKeyGXSXNTZRFALJLS-QWRGUYRKSA-N
MW345.48 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea (PubChem CID 2373270) has the molecular formula C15H21F2N3S2 and a molecular weight of 345.48 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
PubChem CID2373270
Molecular FormulaC15H21F2N3S2
Molecular Weight345.48 g/mol
Exact Mass345.11
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
SMILESC[C@H]1CCC[C@H](C)N1NC(=S)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H21F2N3S2/c1-10-4-3-5-11(2)20(10)19-15(21)18-12-6-8-13(9-7-12)22-14(16)17/h6-11,14H,3-5H2,1-2H3,(H2,18,19,21)/t10-,11-/m0/s1
InChIKeyGXSXNTZRFALJLS-QWRGUYRKSA-N
XLogP4.47
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4178428
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 11928035
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
1-(2-cyclohexylpyrazol-3-yl)-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 24574462
2-[[4-(difluoromethylsulfanyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978159
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 18556406
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2453667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea (CID 2373270) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea is C[C@H]1CCC[C@H](C)N1NC(=S)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
The InChIKey is GXSXNTZRFALJLS-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21F2N3S2/c1-10-4-3-5-11(2)20(10)19-15(21)18-12-6-8-13(9-7-12)22-14(16)17/h6-11,14H,3-5H2,1-2H3,(H2,18,19,21)/t10-,11-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea has a molecular weight of 345.48 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea is sourced from PubChem (CID 2373270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).