(2,4-difluorophenyl) N-methylcarbamodithioate

C8H7F2NS2 — CID 2726807

IUPAC(2,4-difluorophenyl) N-methylcarbamodithioate
SMILESCNC(=S)Sc1ccc(F)cc1F
InChIInChI=1S/C8H7F2NS2/c1-11-8(12)13-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H,11,12)
InChIKeyHMXOVJKWKSCWLS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.56
Rot. Bonds1

About (2,4-difluorophenyl) N-methylcarbamodithioate

(2,4-difluorophenyl) N-methylcarbamodithioate (PubChem CID 2726807) has the molecular formula C8H7F2NS2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2,4-difluorophenyl) N-methylcarbamodithioate.

Molecular Properties

Compound Name(2,4-difluorophenyl) N-methylcarbamodithioate
PubChem CID2726807
Molecular FormulaC8H7F2NS2
Molecular Weight219.28 g/mol
Exact Mass219.00
IUPAC Name(2,4-difluorophenyl) N-methylcarbamodithioate
SMILESCNC(=S)Sc1ccc(F)cc1F
InChIInChI=1S/C8H7F2NS2/c1-11-8(12)13-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H,11,12)
InChIKeyHMXOVJKWKSCWLS-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 (2,4-difluorophenyl) N-methylcarbamodithioate?
The IUPAC name of (2,4-difluorophenyl) N-methylcarbamodithioate (CID 2726807) is (2,4-difluorophenyl) N-methylcarbamodithioate.
What is the SMILES notation for (2,4-difluorophenyl) N-methylcarbamodithioate?
The canonical SMILES for (2,4-difluorophenyl) N-methylcarbamodithioate is CNC(=S)Sc1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl) N-methylcarbamodithioate?
The InChIKey is HMXOVJKWKSCWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NS2/c1-11-8(12)13-7-3-2-5(9)4-6(7)10/h2-4H,1H3,(H,11,12).
What are the key properties of (2,4-difluorophenyl) N-methylcarbamodithioate?
(2,4-difluorophenyl) N-methylcarbamodithioate has a molecular weight of 219.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) N-methylcarbamodithioate is sourced from PubChem (CID 2726807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).