1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea

C15H14F2N2S — CID 100627989

IUPAC1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C15H14F2N2S/c1-10-4-2-5-11(8-10)9-18-15(20)19-14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeySEVKESDVIINGDR-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.76
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea

1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea (PubChem CID 100627989) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
PubChem CID100627989
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)Nc2c(F)cccc2F)c1
InChIInChI=1S/C15H14F2N2S/c1-10-4-2-5-11(8-10)9-18-15(20)19-14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3,(H2,18,19,20)
InChIKeySEVKESDVIINGDR-UHFFFAOYSA-N
XLogP3.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[3-[(3-methylphenyl)methylsulfanyl]propyl]thiourea
CID 100694548
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
CID 3654029
1-N'-(2,6-difluorophenyl)-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975193
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683284
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
2-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]acetamide
CID 38240797
N-(2,6-difluorophenyl)-3-(3-methylphenyl)propanamide
CID 51277484
3-fluoro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 115125763
N'-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945616
1-(2,6-difluorophenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100710031

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea (CID 100627989) is 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea is Cc1cccc(CNC(=S)Nc2c(F)cccc2F)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea?
The InChIKey is SEVKESDVIINGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-10-4-2-5-11(8-10)9-18-15(20)19-14-12(16)6-3-7-13(14)17/h2-8H,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea?
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea has a molecular weight of 292.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100627989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).