3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide

C20H22N4O2S — CID 143634327

IUPAC3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
SMILESC=C(c1ccccc1)N(C)NC(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-15(16-10-6-4-7-11-16)23(2)21-18(25)14-19(26)22-24(3)20(27)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyOWDZQBRBNHMHDO-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.35
Rot. Bonds6

About 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide

3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide (PubChem CID 143634327) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide.

Molecular Properties

Compound Name3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
PubChem CID143634327
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
SMILESC=C(c1ccccc1)N(C)NC(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C20H22N4O2S/c1-15(16-10-6-4-7-11-16)23(2)21-18(25)14-19(26)22-24(3)20(27)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3,(H,21,25)(H,22,26)
InChIKeyOWDZQBRBNHMHDO-UHFFFAOYSA-N
XLogP2.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.35
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-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
CID 89295759
1-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-methylidenepropanedihydrazide
CID 58532633
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
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
CID 24938048
methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
CID 87108726
1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
CID 87484183
CID 159813753
CID 159813753
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide
CID 58459688
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxooxane-2,6-dicarbohydrazide
CID 24937925
(1Z,3Z)-N'-(benzenecarbonothioyl)-N,N'-dimethyl-N-(1-phenylethenyl)propanedihydrazonate
CID 172971151

Frequently Asked Questions

What is the IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide?
The IUPAC name of 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide (CID 143634327) is 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide.
What is the SMILES notation for 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide?
The canonical SMILES for 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide is C=C(c1ccccc1)N(C)NC(=O)CC(=O)NN(C)C(=S)c1ccccc1.
What is the InChIKey of 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide?
The InChIKey is OWDZQBRBNHMHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-15(16-10-6-4-7-11-16)23(2)21-18(25)14-19(26)22-24(3)20(27)17-12-8-5-9-13-17/h4-13H,1,14H2,2-3H3,(H,21,25)(H,22,26).
What are the key properties of 3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide?
3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide has a molecular weight of 382.49 g/mol, XLogP of 2.35, 6 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',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide is sourced from PubChem (CID 143634327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).