3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea

C18H20F2N2OS — CID 8680660

IUPAC3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
SMILESCCc1ccc(CN(C)C(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2OS/c1-3-13-4-6-14(7-5-13)12-22(2)18(24)21-15-8-10-16(11-9-15)23-17(19)20/h4-11,17H,3,12H2,1-2H3,(H,21,24)
InChIKeyWRDXSWMJFJMHOO-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.68
Rot. Bonds6

About 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea

3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea (PubChem CID 8680660) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
PubChem CID8680660
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
SMILESCCc1ccc(CN(C)C(=S)Nc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2OS/c1-3-13-4-6-14(7-5-13)12-22(2)18(24)21-15-8-10-16(11-9-15)23-17(19)20/h4-11,17H,3,12H2,1-2H3,(H,21,24)
InChIKeyWRDXSWMJFJMHOO-UHFFFAOYSA-N
XLogP4.68
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.68
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-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
1-[(4-ethoxyphenyl)methyl]-3-(4-ethylphenyl)-1-methylthiourea
CID 8680251
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]thiourea
CID 8656417
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
3-[4-(difluoromethoxy)phenyl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 78848081
1-benzyl-3-(4-ethoxyphenyl)-1-methylthiourea
CID 4666510
1-(difluoromethoxy)-4-ethylbenzene;ethane
CID 170568946

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea (CID 8680660) is 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea is CCc1ccc(CN(C)C(=S)Nc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea?
The InChIKey is WRDXSWMJFJMHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-3-13-4-6-14(7-5-13)12-22(2)18(24)21-15-8-10-16(11-9-15)23-17(19)20/h4-11,17H,3,12H2,1-2H3,(H,21,24).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea?
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea has a molecular weight of 350.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8680660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).