methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate

C16H18Cl2N2OS2 — CID 136801608

IUPACmethyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCC/N=C/c2cc(Cl)cc(Cl)c2O)CCC1
InChIInChI=1S/C16H18Cl2N2OS2/c1-23-16(22)12-3-2-4-14(12)20-6-5-19-9-10-7-11(17)8-13(18)15(10)21/h7-9,20-21H,2-6H2,1H3/b19-9+
InChIKeyPPDJALYYSKRGFE-DJKKODMXSA-N
MW389.37 g/mol
LogP4.84
Rot. Bonds6

About methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate

methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate (PubChem CID 136801608) has the molecular formula C16H18Cl2N2OS2 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate.

Molecular Properties

Compound Namemethyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate
PubChem CID136801608
Molecular FormulaC16H18Cl2N2OS2
Molecular Weight389.37 g/mol
Exact Mass388.02
IUPAC Namemethyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate
SMILESCSC(=S)C1=C(NCC/N=C/c2cc(Cl)cc(Cl)c2O)CCC1
InChIInChI=1S/C16H18Cl2N2OS2/c1-23-16(22)12-3-2-4-14(12)20-6-5-19-9-10-7-11(17)8-13(18)15(10)21/h7-9,20-21H,2-6H2,1H3/b19-9+
InChIKeyPPDJALYYSKRGFE-DJKKODMXSA-N
XLogP4.84
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate?
The IUPAC name of methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate (CID 136801608) is methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate.
What is the SMILES notation for methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate?
The canonical SMILES for methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate is CSC(=S)C1=C(NCC/N=C/c2cc(Cl)cc(Cl)c2O)CCC1.
What is the InChIKey of methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate?
The InChIKey is PPDJALYYSKRGFE-DJKKODMXSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS2/c1-23-16(22)12-3-2-4-14(12)20-6-5-19-9-10-7-11(17)8-13(18)15(10)21/h7-9,20-21H,2-6H2,1H3/b19-9+.
What are the key properties of methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate?
methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate has a molecular weight of 389.37 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethylamino]cyclopentene-1-carbodithioate is sourced from PubChem (CID 136801608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).