1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea

C18H20F2N2OS — CID 8681227

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
SMILESCc1cc(C)cc(NC(=S)N(C)Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H20F2N2OS/c1-12-8-13(2)10-15(9-12)21-18(24)22(3)11-14-4-6-16(7-5-14)23-17(19)20/h4-10,17H,11H2,1-3H3,(H,21,24)
InChIKeyZDACOTRNYMKVRX-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.73
Rot. Bonds5

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea

1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea (PubChem CID 8681227) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
PubChem CID8681227
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
SMILESCc1cc(C)cc(NC(=S)N(C)Cc2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H20F2N2OS/c1-12-8-13(2)10-15(9-12)21-18(24)22(3)11-14-4-6-16(7-5-14)23-17(19)20/h4-10,17H,11H2,1-3H3,(H,21,24)
InChIKeyZDACOTRNYMKVRX-UHFFFAOYSA-N
XLogP4.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.73
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

3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(3,5-dimethylphenyl)acetamide
CID 9023931
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8770326
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-N-methylacetamide
CID 55429915
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
3-(4-chlorophenyl)-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylurea
CID 27868239
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683458
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea (CID 8681227) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea is Cc1cc(C)cc(NC(=S)N(C)Cc2ccc(OC(F)F)cc2)c1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea?
The InChIKey is ZDACOTRNYMKVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-12-8-13(2)10-15(9-12)21-18(24)22(3)11-14-4-6-16(7-5-14)23-17(19)20/h4-10,17H,11H2,1-3H3,(H,21,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea has a molecular weight of 350.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 8681227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).