N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide

C22H24N4S4 — CID 59280770

IUPACN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide
SMILESCN(/N=C/C1(/C=N/N(C)C(=S)c2ccccc2)SCCCS1)C(=S)c1ccccc1
InChIInChI=1S/C22H24N4S4/c1-25(20(27)18-10-5-3-6-11-18)23-16-22(29-14-9-15-30-22)17-24-26(2)21(28)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+,24-17+
InChIKeyNHGCZDDMVJGZLL-WPHIWBHXSA-N
MW472.73 g/mol
LogP5.14
Rot. Bonds6

About N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide

N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide (PubChem CID 59280770) has the molecular formula C22H24N4S4 and a molecular weight of 472.73 g/mol. Its IUPAC name is N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide
PubChem CID59280770
Molecular FormulaC22H24N4S4
Molecular Weight472.73 g/mol
Exact Mass472.09
IUPAC NameN-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide
SMILESCN(/N=C/C1(/C=N/N(C)C(=S)c2ccccc2)SCCCS1)C(=S)c1ccccc1
InChIInChI=1S/C22H24N4S4/c1-25(20(27)18-10-5-3-6-11-18)23-16-22(29-14-9-15-30-22)17-24-26(2)21(28)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+,24-17+
InChIKeyNHGCZDDMVJGZLL-WPHIWBHXSA-N
XLogP5.14
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.73
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(E)-[3-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]phenyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 24744016
N-[(E)-[(3E)-3-[benzenecarbonothioyl(methyl)hydrazinylidene]propylidene]amino]-N-methylbenzenecarbothioamide
CID 59280767
N-[[2-[[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide
CID 72245310
N-[(Z)-[(3Z)-3-[benzenecarbonothioyl(methyl)hydrazinylidene]propylidene]amino]-N-methylbenzenecarbothioamide
CID 90851891
N-[[3-[[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]phenyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 91497252
N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohepta-2,4,6-trien-1-yl]methylideneamino]-N-methylbenzenecarbothioamide
CID 172917642
2-Benzyl-5-benzylsulfanyl-3,4-dihydropyrazole
CID 3845932
(Z)-N-(2-phenylaziridin-1-yl)-1,5-dithiaspiro[5.5]undecan-11-imine
CID 11834133
3-Benzyl-5-(benzylsulfanyl)-1,3,4-thiadiazole-2-thione
CID 18531647
N-[(E)-[3-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]cyclohexyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 24954697
N-[(E)-[(3E)-3-[benzenecarbonothioyl(methyl)hydrazinylidene]cyclohexyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 24955056
1-Benzyl-3-(benzylsulfanyl)-4,5-dihydro-1H-pyrazole hydrobromide
CID 44889088

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The IUPAC name of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide (CID 59280770) is N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide.
What is the SMILES notation for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The canonical SMILES for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide is CN(/N=C/C1(/C=N/N(C)C(=S)c2ccccc2)SCCCS1)C(=S)c1ccccc1.
What is the InChIKey of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide?
The InChIKey is NHGCZDDMVJGZLL-WPHIWBHXSA-N. The full InChI is InChI=1S/C22H24N4S4/c1-25(20(27)18-10-5-3-6-11-18)23-16-22(29-14-9-15-30-22)17-24-26(2)21(28)19-12-7-4-8-13-19/h3-8,10-13,16-17H,9,14-15H2,1-2H3/b23-16+,24-17+.
What are the key properties of N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide?
N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide has a molecular weight of 472.73 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-[(E)-[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]-1,3-dithian-2-yl]methylideneamino]-N-methylbenzenecarbothioamide is sourced from PubChem (CID 59280770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).