3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide

C19H20N4O2S2 — CID 87273939

IUPAC3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
SMILESCc1ccccc1C(=S)NNC(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C19H20N4O2S2/c1-13-8-6-7-11-15(13)18(26)21-20-16(24)12-17(25)22-23(2)19(27)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)
InChIKeyZOESVTQJNAQQAO-UHFFFAOYSA-N
MW400.53 g/mol
LogP2.02
Rot. Bonds4

About 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide

3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide (PubChem CID 87273939) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide.

Molecular Properties

Compound Name3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
PubChem CID87273939
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
SMILESCc1ccccc1C(=S)NNC(=O)CC(=O)NN(C)C(=S)c1ccccc1
InChIInChI=1S/C19H20N4O2S2/c1-13-8-6-7-11-15(13)18(26)21-20-16(24)12-17(25)22-23(2)19(27)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,20,24)(H,21,26)(H,22,25)
InChIKeyZOESVTQJNAQQAO-UHFFFAOYSA-N
XLogP2.02
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.02
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide?
The IUPAC name of 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide (CID 87273939) is 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide.
What is the SMILES notation for 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide?
The canonical SMILES for 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide is Cc1ccccc1C(=S)NNC(=O)CC(=O)NN(C)C(=S)c1ccccc1.
What is the InChIKey of 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide?
The InChIKey is ZOESVTQJNAQQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-13-8-6-7-11-15(13)18(26)21-20-16(24)12-17(25)22-23(2)19(27)14-9-4-3-5-10-14/h3-11H,12H2,1-2H3,(H,20,24)(H,21,26)(H,22,25).
What are the key properties of 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide?
3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide has a molecular weight of 400.53 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide is sourced from PubChem (CID 87273939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).