1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea

C16H16F2N2OS — CID 127071372

IUPAC1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-6-8-12(21-2)9-7-11)19-16(22)20-15-13(17)4-3-5-14(15)18/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyFJGXCQIRTJVPHZ-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.02
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea

1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 127071372) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID127071372
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-6-8-12(21-2)9-7-11)19-16(22)20-15-13(17)4-3-5-14(15)18/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyFJGXCQIRTJVPHZ-UHFFFAOYSA-N
XLogP4.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.02
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-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
2-fluoro-6-[1-(4-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 79516644
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea (CID 127071372) is 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is FJGXCQIRTJVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c1-10(11-6-8-12(21-2)9-7-11)19-16(22)20-15-13(17)4-3-5-14(15)18/h3-10H,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea?
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 322.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 127071372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).