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

C21H18F2N2S2 — CID 2434104

IUPAC1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18F2N2S2/c22-20(23)27-18-13-11-17(12-14-18)24-21(26)25-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20H,(H2,24,25,26)
InChIKeyYHEVAESBVDQASK-UHFFFAOYSA-N
MW400.52 g/mol
LogP6.08
Rot. Bonds6

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

1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (PubChem CID 2434104) has the molecular formula C21H18F2N2S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.

Molecular Properties

Compound Name1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
PubChem CID2434104
Molecular FormulaC21H18F2N2S2
Molecular Weight400.52 g/mol
Exact Mass400.09
IUPAC Name1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
SMILESFC(F)Sc1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H18F2N2S2/c22-20(23)27-18-13-11-17(12-14-18)24-21(26)25-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20H,(H2,24,25,26)
InChIKeyYHEVAESBVDQASK-UHFFFAOYSA-N
XLogP6.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168
1-benzhydryl-3-(3,4-dichlorophenyl)thiourea
CID 4116279
1-[(S)-(3-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 100726368
1-[(R)-phenyl(pyridin-4-yl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 9232743
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The IUPAC name of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea (CID 2434104) is 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea.
What is the SMILES notation for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The canonical SMILES for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is FC(F)Sc1ccc(NC(=S)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
The InChIKey is YHEVAESBVDQASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2S2/c22-20(23)27-18-13-11-17(12-14-18)24-21(26)25-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19-20H,(H2,24,25,26).
What are the key properties of 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea?
1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea has a molecular weight of 400.52 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea is sourced from PubChem (CID 2434104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).