1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea

C17H18F2N2OS — CID 970638

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-11-3-6-13(7-4-11)10-20-17(23)21-14-9-12(2)5-8-15(14)22-16(18)19/h3-9,16H,10H2,1-2H3,(H2,20,21,23)
InChIKeyLEQRLBXGBHUWSQ-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.39
Rot. Bonds5

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 970638) has the molecular formula C17H18F2N2OS and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID970638
Molecular FormulaC17H18F2N2OS
Molecular Weight336.41 g/mol
Exact Mass336.11
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1
InChIInChI=1S/C17H18F2N2OS/c1-11-3-6-13(7-4-11)10-20-17(23)21-14-9-12(2)5-8-15(14)22-16(18)19/h3-9,16H,10H2,1-2H3,(H2,20,21,23)
InChIKeyLEQRLBXGBHUWSQ-UHFFFAOYSA-N
XLogP4.39
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.39
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

N-(4-methoxybenzyl)-N'-phenylthiourea
CID 773303
1-(2-Methoxyphenyl)-5-(2-phenylethyl)-1,3,5-triazinane-2-thione
CID 751683
N-(2-methoxyphenyl)-N'-(2-phenylethyl)urea
CID 853786
N-bicyclo[2.2.1]hept-2-yl-N'-(2-methoxyphenyl)thiourea
CID 2809357
1-Benzyl-3-(2-ethoxy-phenyl)-thiourea
CID 698382
1-Benzyl-3-(2-methoxyphenyl)thiourea
CID 797063
1-(4-Methoxy-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 971336
1-(2-methoxyphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4962043
1,1-Dibenzyl-3-(2-methoxy-5-methylphenyl)urea
CID 4167053
1-(4-Chlorobenzyl)-3-(2-methoxyphenyl)thiourea
CID 797087
1-(2,4-Dimethoxyphenyl)-3-(4-fluorobenzyl)thiourea
CID 800365
1-(3-Fluorophenyl)-3-(4-methoxybenzyl)thiourea
CID 805681

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea (CID 970638) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2cc(C)ccc2OC(F)F)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is LEQRLBXGBHUWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2OS/c1-11-3-6-13(7-4-11)10-20-17(23)21-14-9-12(2)5-8-15(14)22-16(18)19/h3-9,16H,10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 336.41 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 970638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).