[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine

C16H19Cl3N4O2S — CID 142105853

IUPAC[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
SMILESCNN.N/N=C/SCc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C15H13Cl3N2O2S.CH6N2/c16-10-5-4-8(14(18)9(10)6-23-7-20-19)15(22)13-11(17)2-1-3-12(13)21;1-3-2/h4-5,7H,1-3,6,19H2;3H,2H2,1H3/b20-7+;
InChIKeyWFGUHZYXPNYCCP-YYJLQXKGSA-N
MW437.78 g/mol
LogP3.64
Rot. Bonds5

About [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine

[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine (PubChem CID 142105853) has the molecular formula C16H19Cl3N4O2S and a molecular weight of 437.78 g/mol. Its IUPAC name is [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine.

Molecular Properties

Compound Name[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
PubChem CID142105853
Molecular FormulaC16H19Cl3N4O2S
Molecular Weight437.78 g/mol
Exact Mass436.03
IUPAC Name[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine
SMILESCNN.N/N=C/SCc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl
InChIInChI=1S/C15H13Cl3N2O2S.CH6N2/c16-10-5-4-8(14(18)9(10)6-23-7-20-19)15(22)13-11(17)2-1-3-12(13)21;1-3-2/h4-5,7H,1-3,6,19H2;3H,2H2,1H3/b20-7+;
InChIKeyWFGUHZYXPNYCCP-YYJLQXKGSA-N
XLogP3.64
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.78
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 142271784
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3-chloro-2-(4-chloro-2-propylsulfanyl-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 139911846
3-chloro-2-[2-chloro-3-[(2-imino-5-methyl-1,3,4-oxadiazol-3-yl)methyl]-4-methylsulfonylbenzoyl]cyclohex-2-en-1-one
CID 175967644
2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-methylsulfonylcyclohex-2-en-1-one
CID 20737358
2-[4-bromo-2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoyl]-3-chlorocyclohex-2-en-1-one
CID 23502593
3-bromo-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737411
1-[[2,6-dichloro-3-[(2,6-dioxocyclohexylidene)-hydroxymethyl]phenyl]methyl]-3-propan-2-ylthiourea
CID 21057627
3-tert-butylsulfanyl-2-(4-chloro-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)cyclohex-2-en-1-one
CID 20737369
3-chloro-2-(5-chlorocyclohexa-1,5-diene-1-carbonyl)cyclohex-2-en-1-one
CID 141028922
2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-(1-hydroxypropylsulfanyl)cyclohex-2-en-1-one
CID 139896618
3-O-tert-butyl 1-O-ethyl 2-[2-(4-chloro-2,3-dihydro-1-benzothiophene-5-carbonyl)-3-oxocyclohexen-1-yl]propanedioate
CID 139896649

Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine?
The IUPAC name of [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine (CID 142105853) is [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine.
What is the SMILES notation for [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine?
The canonical SMILES for [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine is CNN.N/N=C/SCc1c(Cl)ccc(C(=O)C2=C(Cl)CCCC2=O)c1Cl.
What is the InChIKey of [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine?
The InChIKey is WFGUHZYXPNYCCP-YYJLQXKGSA-N. The full InChI is InChI=1S/C15H13Cl3N2O2S.CH6N2/c16-10-5-4-8(14(18)9(10)6-23-7-20-19)15(22)13-11(17)2-1-3-12(13)21;1-3-2/h4-5,7H,1-3,6,19H2;3H,2H2,1H3/b20-7+;.
What are the key properties of [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine?
[2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine has a molecular weight of 437.78 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-3-(2-chloro-6-oxocyclohexene-1-carbonyl)phenyl]methyl (1E)-N-aminomethanimidothioate;methylhydrazine is sourced from PubChem (CID 142105853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).