methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate

C10H12N2S2 — CID 13003921

IUPACmethyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(C)cc1
InChIInChI=1S/C10H12N2S2/c1-8-3-5-9(6-4-8)7-11-12-10(13)14-2/h3-7H,1-2H3,(H,12,13)/b11-7+
InChIKeyVYZCWPCAQTUSKI-YRNVUSSQSA-N
MW224.35 g/mol
LogP2.57
Rot. Bonds2

About methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate

methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate (PubChem CID 13003921) has the molecular formula C10H12N2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
PubChem CID13003921
Molecular FormulaC10H12N2S2
Molecular Weight224.35 g/mol
Exact Mass224.04
IUPAC Namemethyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C/c1ccc(C)cc1
InChIInChI=1S/C10H12N2S2/c1-8-3-5-9(6-4-8)7-11-12-10(13)14-2/h3-7H,1-2H3,(H,12,13)/b11-7+
InChIKeyVYZCWPCAQTUSKI-YRNVUSSQSA-N
XLogP2.57
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

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CID 3035373
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CID 5711036
2-(3-Phenylallylidene)hydrazinecarbothioamide
CID 7245310
Cinnamaldehyde thiosemicarbazone
CID 5559203
Cutisone
CID 6474556
[(Z)-benzylideneamino]thiourea
CID 5374647
{[(Methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
CID 5773450
[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
4-(Trifluoromethyl)benzaldehyde thiosemicarbazone
CID 6873295
Benzaldehyde, m-fluoro-, thiosemicarbazone
CID 9601017
[(E)-(4-butylphenyl)methylideneamino]thiourea
CID 6474576
Terephthalaldehyde dithiosemicarbazone
CID 9555944

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate (CID 13003921) is methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate is CSC(=S)N/N=C/c1ccc(C)cc1.
What is the InChIKey of methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The InChIKey is VYZCWPCAQTUSKI-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H12N2S2/c1-8-3-5-9(6-4-8)7-11-12-10(13)14-2/h3-7H,1-2H3,(H,12,13)/b11-7+.
What are the key properties of methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate has a molecular weight of 224.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 13003921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).