1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea

C21H18F2N2OS — CID 8615211

IUPAC1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C21H18F2N2OS/c22-20(23)26-18-12-10-17(11-13-18)24-21(27)25-19-9-5-4-8-16(19)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H2,24,25,27)
InChIKeyUMUSEMZEYDJJPQ-UHFFFAOYSA-N
MW384.45 g/mol
LogP5.69
Rot. Bonds6

About 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea

1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea (PubChem CID 8615211) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
PubChem CID8615211
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1
InChIInChI=1S/C21H18F2N2OS/c22-20(23)26-18-12-10-17(11-13-18)24-21(27)25-19-9-5-4-8-16(19)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H2,24,25,27)
InChIKeyUMUSEMZEYDJJPQ-UHFFFAOYSA-N
XLogP5.69
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.45
LogP ≤ 55.69
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-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
[(2S)-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8656066
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-(2-benzylphenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 2111214
1-[4-(difluoromethoxy)phenyl]-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]thiourea
CID 8656067
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657164
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea (CID 8615211) is 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea is FC(F)Oc1ccc(NC(=S)Nc2ccccc2Cc2ccccc2)cc1.
What is the InChIKey of 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is UMUSEMZEYDJJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c22-20(23)26-18-12-10-17(11-13-18)24-21(27)25-19-9-5-4-8-16(19)14-15-6-2-1-3-7-15/h1-13,20H,14H2,(H2,24,25,27).
What are the key properties of 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 384.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-3-[4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 8615211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).