1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea

C10H12F2N2OS — CID 970736

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)ccc1OC(F)F
InChIInChI=1S/C10H12F2N2OS/c1-6-3-4-8(15-9(11)12)7(5-6)14-10(16)13-2/h3-5,9H,1-2H3,(H2,13,14,16)
InChIKeySSOMQPHPMCKQCK-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.51
Rot. Bonds3

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea (PubChem CID 970736) has the molecular formula C10H12F2N2OS and a molecular weight of 246.28 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea
PubChem CID970736
Molecular FormulaC10H12F2N2OS
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)ccc1OC(F)F
InChIInChI=1S/C10H12F2N2OS/c1-6-3-4-8(15-9(11)12)7(5-6)14-10(16)13-2/h3-5,9H,1-2H3,(H2,13,14,16)
InChIKeySSOMQPHPMCKQCK-UHFFFAOYSA-N
XLogP2.51
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea (CID 970736) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea is CNC(=S)Nc1cc(C)ccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea?
The InChIKey is SSOMQPHPMCKQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2OS/c1-6-3-4-8(15-9(11)12)7(5-6)14-10(16)13-2/h3-5,9H,1-2H3,(H2,13,14,16).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-methylthiourea has a molecular weight of 246.28 g/mol, XLogP of 2.51, 3 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-methylthiourea is sourced from PubChem (CID 970736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).