(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate

C14H11Cl2NOS — CID 88663870

IUPAC(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate
SMILESCc1ccc(S/C(=N/O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H11Cl2NOS/c1-9-5-7-10(8-6-9)19-14(17-18)13-11(15)3-2-4-12(13)16/h2-8,18H,1H3/b17-14+
InChIKeyZONPWXWIWUVCOF-SAPNQHFASA-N
MW312.22 g/mol
LogP5.23
Rot. Bonds2

About (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate

(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate (PubChem CID 88663870) has the molecular formula C14H11Cl2NOS and a molecular weight of 312.22 g/mol. Its IUPAC name is (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate.

Molecular Properties

Compound Name(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate
PubChem CID88663870
Molecular FormulaC14H11Cl2NOS
Molecular Weight312.22 g/mol
Exact Mass310.99
IUPAC Name(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate
SMILESCc1ccc(S/C(=N/O)c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C14H11Cl2NOS/c1-9-5-7-10(8-6-9)19-14(17-18)13-11(15)3-2-4-12(13)16/h2-8,18H,1H3/b17-14+
InChIKeyZONPWXWIWUVCOF-SAPNQHFASA-N
XLogP5.23
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) 2,6-dichloro-N-hydroxybenzenecarboximidothioate
CID 154508247
1-chloro-3-methyl-2-[(E)-C-methyl-N-[(4-methylphenyl)sulfanylamino]carbonimidoyl]benzene
CID 170608084
(NE)-N-[(2,6-dichlorophenyl)-(4-methylphenyl)sulfonylmethylidene]hydroxylamine
CID 19861966
2-chloro-N'-hydroxy-6-[(4-methylphenyl)methoxy]benzenecarboximidamide
CID 114323317
(1Z)-2-chloro-N-hydroxy-6-methoxybenzenecarboximidoyl chloride
CID 106892085
2-chloro-N'-hydroxy-6-(4-methylsulfanylphenoxy)benzenecarboximidamide
CID 77003464
1-(2-chlorophenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43218654
[2-chloro-6-(4-methylphenyl)sulfanylphenyl]methanol
CID 55240222
2,6-dichloro-N-(4-methylphenyl)benzamide
CID 5152296
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
(4-methylphenyl) N-(4-chlorophenyl)sulfonylbenzenecarboximidothioate
CID 2305333
(2-chlorophenyl)-(4-methylphenyl)sulfanyldiazene
CID 134093287

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate?
The IUPAC name of (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate (CID 88663870) is (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate.
What is the SMILES notation for (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate?
The canonical SMILES for (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate is Cc1ccc(S/C(=N/O)c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate?
The InChIKey is ZONPWXWIWUVCOF-SAPNQHFASA-N. The full InChI is InChI=1S/C14H11Cl2NOS/c1-9-5-7-10(8-6-9)19-14(17-18)13-11(15)3-2-4-12(13)16/h2-8,18H,1H3/b17-14+.
What are the key properties of (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate?
(4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate has a molecular weight of 312.22 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (1E)-2,6-dichloro-N-hydroxybenzenecarboximidothioate is sourced from PubChem (CID 88663870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).