methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate

C10H10Cl2N2OS2 — CID 136995870

IUPACmethyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
SMILESCSC(=S)N(C)/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H10Cl2N2OS2/c1-14(10(16)17-2)13-5-6-3-7(11)4-8(12)9(6)15/h3-5,15H,1-2H3/b13-5-
InChIKeyCEEOBMUUVPAEMG-ACAGNQJTSA-N
MW309.24 g/mol
LogP3.61
Rot. Bonds2

About methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate

methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate (PubChem CID 136995870) has the molecular formula C10H10Cl2N2OS2 and a molecular weight of 309.24 g/mol. Its IUPAC name is methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate.

Molecular Properties

Compound Namemethyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
PubChem CID136995870
Molecular FormulaC10H10Cl2N2OS2
Molecular Weight309.24 g/mol
Exact Mass307.96
IUPAC Namemethyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
SMILESCSC(=S)N(C)/N=C\c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H10Cl2N2OS2/c1-14(10(16)17-2)13-5-6-3-7(11)4-8(12)9(6)15/h3-5,15H,1-2H3/b13-5-
InChIKeyCEEOBMUUVPAEMG-ACAGNQJTSA-N
XLogP3.61
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.61
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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Related Compounds

N1-(tert-butyl)-2-(3,5-dichloro-2-hydroxybenzylidene)-1-methylhydrazine-1-carbothioamide
CID 135445518
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
3,5-Dichloro-2-hydroxybenzaldehyde hydrazone
CID 135445572
N1-Ethyl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472962
2-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]guanidine
CID 135545702
(2-chloro-6-fluorophenyl)methyl N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate
CID 2804919
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445517
(6E)-2,4-dichloro-6-[[2-[(E)-(3,5-dichloro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]hydrazinyl]methylidene]cyclohexa-2,4-dien-1-one
CID 135418722
2,4-dichloro-6-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]phenol
CID 135445489
2-[(3,5-Dichloro-2-hydroxyphenyl)methylene]-N-(1,1-dimethylethyl)-1-methylhydrazinecarbothioamide
CID 2798056
2,4-Dichloro-6-[[(3,5-dichloro-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 1790013

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The IUPAC name of methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate (CID 136995870) is methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate.
What is the SMILES notation for methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The canonical SMILES for methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate is CSC(=S)N(C)/N=C\c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
The InChIKey is CEEOBMUUVPAEMG-ACAGNQJTSA-N. The full InChI is InChI=1S/C10H10Cl2N2OS2/c1-14(10(16)17-2)13-5-6-3-7(11)4-8(12)9(6)15/h3-5,15H,1-2H3/b13-5-.
What are the key properties of methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate?
methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate has a molecular weight of 309.24 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylcarbamodithioate is sourced from PubChem (CID 136995870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).