1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide

C20H18Cl4N4O2S2 — CID 10209503

IUPAC1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
SMILESCC(C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl4N4O2S2/c1-10(17(29)25-27(2)19(31)13-8-11(21)4-6-15(13)23)18(30)26-28(3)20(32)14-9-12(22)5-7-16(14)24/h4-10H,1-3H3,(H,25,29)(H,26,30)
InChIKeyYJPWOAXNZXJPLL-UHFFFAOYSA-N
MW552.34 g/mol
LogP4.91
Rot. Bonds4

About 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide

1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide (PubChem CID 10209503) has the molecular formula C20H18Cl4N4O2S2 and a molecular weight of 552.34 g/mol. Its IUPAC name is 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
PubChem CID10209503
Molecular FormulaC20H18Cl4N4O2S2
Molecular Weight552.34 g/mol
Exact Mass549.96
IUPAC Name1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
SMILESCC(C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H18Cl4N4O2S2/c1-10(17(29)25-27(2)19(31)13-8-11(21)4-6-15(13)23)18(30)26-28(3)20(32)14-9-12(22)5-7-16(14)24/h4-10H,1-3H3,(H,25,29)(H,26,30)
InChIKeyYJPWOAXNZXJPLL-UHFFFAOYSA-N
XLogP4.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.34
LogP ≤ 54.91
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

sodium bis(1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N'-dimethylpropanedihydrazide)
CID 11578985
1-N'-(benzenecarbonothioyl)-3-N'-(cyclopropanecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
CID 10156532
(2,5-dichlorobenzoyl)-methylcarbamic acid
CID 21444917
2,5-dichloro-N-[2-(dimethylcarbamoylamino)ethyl]benzamide
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CID 147205242
1-(2,5-dichlorophenyl)ethanone;ethane
CID 145081107
2,5-dichloro-N-[(2R)-2-hydroxypropyl]benzamide
CID 83031874
N'-(2-chloro-5-hydroxybenzenecarbothioyl)-N-[4-[2-(2-chloro-5-hydroxybenzenecarbothioyl)-2-methylhydrazinyl]penta-1,4-dien-2-yl]-N'-methylacetohydrazide
CID 143760587
2-[1-carboxyethyl(methyl)amino]-5-chlorobenzoic acid
CID 19750856
2,5-dichloro-N-(1-cyanoethyl)benzamide
CID 61121833
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
3-(2,5-dichlorophenyl)-2-methyl-3-oxopropanenitrile
CID 43157311

Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide (CID 10209503) is 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide is CC(C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl)C(=O)NN(C)C(=S)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The InChIKey is YJPWOAXNZXJPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4N4O2S2/c1-10(17(29)25-27(2)19(31)13-8-11(21)4-6-15(13)23)18(30)26-28(3)20(32)14-9-12(22)5-7-16(14)24/h4-10H,1-3H3,(H,25,29)(H,26,30).
What are the key properties of 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide has a molecular weight of 552.34 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(2,5-dichlorobenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide is sourced from PubChem (CID 10209503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).