(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate

C15H12F2N2S2 — CID 144541579

IUPAC(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate
SMILESCc1ccc(SC(=S)/N=C(\N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C15H12F2N2S2/c1-9-2-5-11(6-3-9)21-15(20)19-14(18)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H2,18,19,20)
InChIKeyASZKWCZPLONLBS-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.06
Rot. Bonds2

About (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate

(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate (PubChem CID 144541579) has the molecular formula C15H12F2N2S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate
PubChem CID144541579
Molecular FormulaC15H12F2N2S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate
SMILESCc1ccc(SC(=S)/N=C(\N)c2ccc(F)cc2F)cc1
InChIInChI=1S/C15H12F2N2S2/c1-9-2-5-11(6-3-9)21-15(20)19-14(18)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H2,18,19,20)
InChIKeyASZKWCZPLONLBS-UHFFFAOYSA-N
XLogP4.06
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate?
The IUPAC name of (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate (CID 144541579) is (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate.
What is the SMILES notation for (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate?
The canonical SMILES for (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate is Cc1ccc(SC(=S)/N=C(\N)c2ccc(F)cc2F)cc1.
What is the InChIKey of (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate?
The InChIKey is ASZKWCZPLONLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S2/c1-9-2-5-11(6-3-9)21-15(20)19-14(18)12-7-4-10(16)8-13(12)17/h2-8H,1H3,(H2,18,19,20).
What are the key properties of (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate?
(4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate has a molecular weight of 322.41 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (NZ)-N-[amino-(2,4-difluorophenyl)methylidene]carbamodithioate is sourced from PubChem (CID 144541579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).