3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide

C19H22N4O2S2 — CID 89295743

IUPAC3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)C1=CC=CCC1
InChIInChI=1S/C19H22N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-7,9-11H,8,12-13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyXLMSULGGSPFPDG-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.28
Rot. Bonds4

About 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide

3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide (PubChem CID 89295743) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide.

Molecular Properties

Compound Name3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
PubChem CID89295743
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)C1=CC=CCC1
InChIInChI=1S/C19H22N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-7,9-11H,8,12-13H2,1-2H3,(H,20,24)(H,21,25)
InChIKeyXLMSULGGSPFPDG-UHFFFAOYSA-N
XLogP2.28
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
CID 143634327
3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
CID 89295759
3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
CID 87273939
1-N'-(benzenecarbonothioyl)-3-N'-ethyl-1-N'-methyl-3-N'-(pyridine-4-carbothioyl)propanedihydrazide
CID 58534595
methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
CID 87108726
cyclohexa-1,3-diene-1-carbonyl benzenecarboperoxoate
CID 118054583
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-methylidenepropanedihydrazide
CID 58532633
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxooxane-2,6-dicarbohydrazide
CID 24937925
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,5-diene-1-carbothioyl)-1-N',3-N'-diphenylpropanedihydrazide;ethane
CID 143240761
3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
CID 24938048
1-cyclohexa-1,3-dien-1-ylethanone;N-methylmethanamine
CID 143915057
N-[1-[2-[2-(1,3-benzodioxole-5-carbothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylaziridin-1-ium-1-yl]-N-methylbenzenecarbothioamide
CID 91550552

Frequently Asked Questions

What is the IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide (CID 89295743) is 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide.
What is the SMILES notation for 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The canonical SMILES for 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide is CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)C1=CC=CCC1.
What is the InChIKey of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
The InChIKey is XLMSULGGSPFPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-22(18(26)14-9-5-3-6-10-14)20-16(24)13-17(25)21-23(2)19(27)15-11-7-4-8-12-15/h3-7,9-11H,8,12-13H2,1-2H3,(H,20,24)(H,21,25).
What are the key properties of 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide?
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide has a molecular weight of 402.55 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide is sourced from PubChem (CID 89295743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).