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

C18H20F2N2O2S — CID 8770326

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CNC(=S)N(C)Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2O2S/c1-22(12-14-5-9-16(10-6-14)24-17(19)20)18(25)21-11-13-3-7-15(23-2)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,21,25)
InChIKeyUNSRDKZUYRSAJI-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.80
Rot. Bonds7

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

1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea (PubChem CID 8770326) has the molecular formula C18H20F2N2O2S and a molecular weight of 366.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
PubChem CID8770326
Molecular FormulaC18H20F2N2O2S
Molecular Weight366.43 g/mol
Exact Mass366.12
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
SMILESCOc1ccc(CNC(=S)N(C)Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H20F2N2O2S/c1-22(12-14-5-9-16(10-6-14)24-17(19)20)18(25)21-11-13-3-7-15(23-2)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,21,25)
InChIKeyUNSRDKZUYRSAJI-UHFFFAOYSA-N
XLogP3.80
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-methoxyphenyl)methylcarbamothioyl-methylamino]methyl]-N-methylbenzamide
CID 8500043
3-[(4-methoxyphenyl)methyl]-1,1-dimethylthiourea
CID 15366755
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431
3-[4-(difluoromethoxy)phenyl]-1-[(4-ethylphenyl)methyl]-1-methylthiourea
CID 8680660
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(3,5-dimethylphenyl)-1-methylthiourea
CID 8681227
1-[(2-bromophenyl)methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea
CID 8768682
1-benzyl-3-[4-(difluoromethoxy)phenyl]-1-methylthiourea
CID 2455590
1,3-dibenzyl-1-methylthiourea
CID 3811555
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methoxy-N-methylpropanamide
CID 115587549
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288476
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea (CID 8770326) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea is COc1ccc(CNC(=S)N(C)Cc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
The InChIKey is UNSRDKZUYRSAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O2S/c1-22(12-14-5-9-16(10-6-14)24-17(19)20)18(25)21-11-13-3-7-15(23-2)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,21,25).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea has a molecular weight of 366.43 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylthiourea is sourced from PubChem (CID 8770326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).