1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea

C22H20F2N2S2 — CID 2406354

IUPAC1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(SC(F)F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20F2N2S2/c1-26(22(27)25-18-12-14-19(15-13-18)28-21(23)24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-21H,1H3,(H,25,27)
InChIKeyWZTLCWSLPYGVKC-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.42
Rot. Bonds6

About 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea

1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea (PubChem CID 2406354) has the molecular formula C22H20F2N2S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea
PubChem CID2406354
Molecular FormulaC22H20F2N2S2
Molecular Weight414.55 g/mol
Exact Mass414.10
IUPAC Name1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea
SMILESCN(C(=S)Nc1ccc(SC(F)F)cc1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H20F2N2S2/c1-26(22(27)25-18-12-14-19(15-13-18)28-21(23)24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-21H,1H3,(H,25,27)
InChIKeyWZTLCWSLPYGVKC-UHFFFAOYSA-N
XLogP6.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
1-Benzyl-3-{4-[(trifluoromethyl)sulfanyl]phenyl}thiourea
CID 1231901
N-[2-(methylthio)phenyl]-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 971810
1-Benzhydryl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2101118
1-[4-(Difluoromethylthio)phenyl]-3-(phenylmethyl)thiourea
CID 2332818
1-Cyclohexyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2371608
1-Benzhydryl-3-(4-fluorophenyl)-1-methylthiourea
CID 2403245
N-[4-(difluoromethylsulfanyl)phenyl]-4-methylpiperidine-1-carbothioamide
CID 2419431
1-Benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
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 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea?
The IUPAC name of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea (CID 2406354) is 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea.
What is the SMILES notation for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea?
The canonical SMILES for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea is CN(C(=S)Nc1ccc(SC(F)F)cc1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea?
The InChIKey is WZTLCWSLPYGVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2S2/c1-26(22(27)25-18-12-14-19(15-13-18)28-21(23)24)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20-21H,1H3,(H,25,27).
What are the key properties of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea?
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea has a molecular weight of 414.55 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]-1-methylthiourea is sourced from PubChem (CID 2406354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).