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

C15H22N2S2 — CID 139062003

IUPAChexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
SMILESCCCCCCSC(=S)N/N=C/c1ccc(C)cc1
InChIInChI=1S/C15H22N2S2/c1-3-4-5-6-11-19-15(18)17-16-12-14-9-7-13(2)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b16-12+
InChIKeyGXYDZLNKNIBRAH-FOWTUZBSSA-N
MW294.49 g/mol
LogP4.52
Rot. Bonds7

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

hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate (PubChem CID 139062003) has the molecular formula C15H22N2S2 and a molecular weight of 294.49 g/mol. Its IUPAC name is hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namehexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
PubChem CID139062003
Molecular FormulaC15H22N2S2
Molecular Weight294.49 g/mol
Exact Mass294.12
IUPAC Namehexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate
SMILESCCCCCCSC(=S)N/N=C/c1ccc(C)cc1
InChIInChI=1S/C15H22N2S2/c1-3-4-5-6-11-19-15(18)17-16-12-14-9-7-13(2)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b16-12+
InChIKeyGXYDZLNKNIBRAH-FOWTUZBSSA-N
XLogP4.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.49
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
[((1E)-2-phenyl-1-azavinyl)amino]methylthiomethane-1-thione
CID 6789504
[(E)-(4-butylphenyl)methylideneamino]thiourea
CID 6474576
Terephthalaldehyde dithiosemicarbazone
CID 9555944
4-Methylbenzaldehyde thiosemicarbazone
CID 6474563
4-(Methylsulfanyl)benzaldehyde thiosemicarbazone
CID 6861647
5-((4-Methylbenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 15444291
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
[(Z)-(4-butylphenyl)methyleneamino]thiourea
CID 6509757
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazono)propylidene]amino]carbamodithioate
CID 98534678
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
[[4-[(Carbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 3781603

Frequently Asked Questions

What is the IUPAC name of hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The IUPAC name of hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate (CID 139062003) is hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The canonical SMILES for hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate is CCCCCCSC(=S)N/N=C/c1ccc(C)cc1.
What is the InChIKey of hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
The InChIKey is GXYDZLNKNIBRAH-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H22N2S2/c1-3-4-5-6-11-19-15(18)17-16-12-14-9-7-13(2)8-10-14/h7-10,12H,3-6,11H2,1-2H3,(H,17,18)/b16-12+.
What are the key properties of hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate?
hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate has a molecular weight of 294.49 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[(E)-(4-methylphenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 139062003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).