1-[(3,4-difluorophenyl)methyl]-3-methylthiourea

C9H10F2N2S — CID 71478479

IUPAC1-[(3,4-difluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(F)c(F)c1
InChIInChI=1S/C9H10F2N2S/c1-12-9(14)13-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyUJKLWNYONDFPMC-UHFFFAOYSA-N
MW216.26 g/mol
LogP1.56
Rot. Bonds2

About 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea

1-[(3,4-difluorophenyl)methyl]-3-methylthiourea (PubChem CID 71478479) has the molecular formula C9H10F2N2S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-methylthiourea
PubChem CID71478479
Molecular FormulaC9H10F2N2S
Molecular Weight216.26 g/mol
Exact Mass216.05
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-methylthiourea
SMILESCNC(=S)NCc1ccc(F)c(F)c1
InChIInChI=1S/C9H10F2N2S/c1-12-9(14)13-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,13,14)
InChIKeyUJKLWNYONDFPMC-UHFFFAOYSA-N
XLogP1.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3,4-difluorophenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea (CID 71478479) is 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea is CNC(=S)NCc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea?
The InChIKey is UJKLWNYONDFPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2S/c1-12-9(14)13-5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3,(H2,12,13,14).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea?
1-[(3,4-difluorophenyl)methyl]-3-methylthiourea has a molecular weight of 216.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 71478479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).