(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate

C16H12Cl3FN2OS2 — CID 135520634

IUPAC(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)SCc1c(F)cccc1Cl
InChIInChI=1S/C16H12Cl3FN2OS2/c1-22(21-7-9-5-10(17)6-13(19)15(9)23)16(24)25-8-11-12(18)3-2-4-14(11)20/h2-7,23H,8H2,1H3/b21-7+
InChIKeyWRJKTKZWHIXDPU-QPSGOUHRSA-N
MW437.78 g/mol
LogP5.98
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate

(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate (PubChem CID 135520634) has the molecular formula C16H12Cl3FN2OS2 and a molecular weight of 437.78 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
PubChem CID135520634
Molecular FormulaC16H12Cl3FN2OS2
Molecular Weight437.78 g/mol
Exact Mass435.94
IUPAC Name(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
SMILESCN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)SCc1c(F)cccc1Cl
InChIInChI=1S/C16H12Cl3FN2OS2/c1-22(21-7-9-5-10(17)6-13(19)15(9)23)16(24)25-8-11-12(18)3-2-4-14(11)20/h2-7,23H,8H2,1H3/b21-7+
InChIKeyWRJKTKZWHIXDPU-QPSGOUHRSA-N
XLogP5.98
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.78
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate (CID 135520634) is (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate is CN(/N=C/c1cc(Cl)cc(Cl)c1O)C(=S)SCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The InChIKey is WRJKTKZWHIXDPU-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H12Cl3FN2OS2/c1-22(21-7-9-5-10(17)6-13(19)15(9)23)16(24)25-8-11-12(18)3-2-4-14(11)20/h2-7,23H,8H2,1H3/b21-7+.
What are the key properties of (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
(2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate has a molecular weight of 437.78 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate is sourced from PubChem (CID 135520634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).