(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one

C14H16N2OS4 — CID 177431409

IUPAC(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one
SMILESCC(=O)/C(C)=N/N=C/C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C14H16N2OS4/c1-7(8(2)17)16-15-6-12-11(5)20-14(21-12)13-18-9(3)10(4)19-13/h6H,1-5H3/b15-6+,16-7+
InChIKeyGOQDAMQTDYXVQB-MBGCCUORSA-N
MW356.56 g/mol
LogP5.59
Rot. Bonds3

About (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one

(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one (PubChem CID 177431409) has the molecular formula C14H16N2OS4 and a molecular weight of 356.56 g/mol. Its IUPAC name is (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one.

Molecular Properties

Compound Name(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one
PubChem CID177431409
Molecular FormulaC14H16N2OS4
Molecular Weight356.56 g/mol
Exact Mass356.01
IUPAC Name(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one
SMILESCC(=O)/C(C)=N/N=C/C1=C(C)SC(=C2SC(C)=C(C)S2)S1
InChIInChI=1S/C14H16N2OS4/c1-7(8(2)17)16-15-6-12-11(5)20-14(21-12)13-18-9(3)10(4)19-13/h6H,1-5H3/b15-6+,16-7+
InChIKeyGOQDAMQTDYXVQB-MBGCCUORSA-N
XLogP5.59
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(3-oxobutan-2-ylidenehydrazinylidene)butan-2-ylidenehydrazinylidene]butan-2-one
CID 131885174
3-phenyliminobutan-2-one
CID 12823040
N-(benzylideneamino)-1-thiophen-2-ylethanimine
CID 4212396
2-N-[(E)-pyridin-2-ylmethylideneamino]-3-N-[(Z)-[(3Z)-3-[(Z)-[(3E)-3-[(E)-pyridin-2-ylmethylidenehydrazinylidene]butan-2-ylidene]hydrazinylidene]butan-2-ylidene]amino]butane-2,3-diimine
CID 11979937
(3E)-3-hydrazinylidenebutan-2-one
CID 11137106
N-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 6880016
2-methyl-2-(2-nitrosophenyl)propanoic acid
CID 130121803
3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminobutan-2-one
CID 89073507
N-[4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]-1,3-thiazol-2-yl]-N-(2-fluorophenyl)acetamide
CID 9057964
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
2-[(E)-1-(2-hydroxyphenyl)ethylidenehydrazinylidene]propanoic acid
CID 137035148
3-acetyl-1-thiophen-2-ylpent-2-ene-1,4-dione
CID 178078508

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one?
The IUPAC name of (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one (CID 177431409) is (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one.
What is the SMILES notation for (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one?
The canonical SMILES for (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one is CC(=O)/C(C)=N/N=C/C1=C(C)SC(=C2SC(C)=C(C)S2)S1.
What is the InChIKey of (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one?
The InChIKey is GOQDAMQTDYXVQB-MBGCCUORSA-N. The full InChI is InChI=1S/C14H16N2OS4/c1-7(8(2)17)16-15-6-12-11(5)20-14(21-12)13-18-9(3)10(4)19-13/h6H,1-5H3/b15-6+,16-7+.
What are the key properties of (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one?
(3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one has a molecular weight of 356.56 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(E)-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5-methyl-1,3-dithiol-4-yl]methylidenehydrazinylidene]butan-2-one is sourced from PubChem (CID 177431409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).