methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate

C10H11ClN2OS2 — CID 135458125

IUPACmethyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1cc(Cl)ccc1O
InChIInChI=1S/C10H11ClN2OS2/c1-6(12-13-10(15)16-2)8-5-7(11)3-4-9(8)14/h3-5,14H,1-2H3,(H,13,15)/b12-6+
InChIKeyKCYAAPOLEDVWJP-WUXMJOGZSA-N
MW274.80 g/mol
LogP3.01
Rot. Bonds2

About methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate

methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate (PubChem CID 135458125) has the molecular formula C10H11ClN2OS2 and a molecular weight of 274.80 g/mol. Its IUPAC name is methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
PubChem CID135458125
Molecular FormulaC10H11ClN2OS2
Molecular Weight274.80 g/mol
Exact Mass274.00
IUPAC Namemethyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1cc(Cl)ccc1O
InChIInChI=1S/C10H11ClN2OS2/c1-6(12-13-10(15)16-2)8-5-7(11)3-4-9(8)14/h3-5,14H,1-2H3,(H,13,15)/b12-6+
InChIKeyKCYAAPOLEDVWJP-WUXMJOGZSA-N
XLogP3.01
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.80
LogP ≤ 53.01
H-Bond Donors ≤ 52
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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Related Compounds

1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771109
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3,5-dimethoxybenzamide
CID 135582408
(3R)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817842
(E)-N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-2-[(Z)-prop-1-enyl]pent-2-enamide
CID 144534622
[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]carbamodithioic acid
CID 137152723
bis(methyl N-(1-phenylethylideneamino)carbamodithioate);palladium
CID 50912150
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-hydroxybenzamide
CID 3386192
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-ethylsulfonylbenzamide
CID 136994938

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate (CID 135458125) is methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate is CSC(=S)N/N=C(\C)c1cc(Cl)ccc1O.
What is the InChIKey of methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate?
The InChIKey is KCYAAPOLEDVWJP-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H11ClN2OS2/c1-6(12-13-10(15)16-2)8-5-7(11)3-4-9(8)14/h3-5,14H,1-2H3,(H,13,15)/b12-6+.
What are the key properties of methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate?
methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate has a molecular weight of 274.80 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 135458125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).