1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide

C24H30N4O6S2 — CID 10186954

IUPAC1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
SMILESCOc1cccc(C(=S)N(C)NC(=O)C(C)C(=O)NN(C)C(=S)c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C24H30N4O6S2/c1-14(21(29)25-27(2)23(35)15-10-8-12-17(31-4)19(15)33-6)22(30)26-28(3)24(36)16-11-9-13-18(32-5)20(16)34-7/h8-14H,1-7H3,(H,25,29)(H,26,30)
InChIKeyCPYUUXDGOIYNLJ-UHFFFAOYSA-N
MW534.66 g/mol
LogP2.33
Rot. Bonds8

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

1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide (PubChem CID 10186954) has the molecular formula C24H30N4O6S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
PubChem CID10186954
Molecular FormulaC24H30N4O6S2
Molecular Weight534.66 g/mol
Exact Mass534.16
IUPAC Name1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
SMILESCOc1cccc(C(=S)N(C)NC(=O)C(C)C(=O)NN(C)C(=S)c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C24H30N4O6S2/c1-14(21(29)25-27(2)23(35)15-10-8-12-17(31-4)19(15)33-6)22(30)26-28(3)24(36)16-11-9-13-18(32-5)20(16)34-7/h8-14H,1-7H3,(H,25,29)(H,26,30)
InChIKeyCPYUUXDGOIYNLJ-UHFFFAOYSA-N
XLogP2.33
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.66
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-N'-(2,3-dimethoxybenzenecarbothioyl)-3-N'-(2-formyl-3-methoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
CID 59236978
2,3-dimethoxybenzamide;hydrate
CID 141005510
2,3-dimethoxy-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 837030
N-(1-bromopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
CID 113426448
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,3-dimethoxybenzamide
CID 62092430
2,3-dimethoxy-N-sulfanylbenzamide
CID 71771535
propan-2-yl 2,3-dimethoxybenzenecarboperoxoate
CID 173267428
(2,3-dimethoxyphenyl)-(2-methoxyphenyl)methanone
CID 67592746
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
N-(1-amino-1-hydroxyiminopropan-2-yl)-2,3-dimethoxy-N-methylbenzamide
CID 76928376
3-[(2,3-dimethoxybenzoyl)amino]butanoic acid
CID 43240642
N-[(3S)-3-hydroxy-2-methylbutan-2-yl]-2,3-dimethoxybenzamide
CID 97254550

Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The IUPAC name of 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide (CID 10186954) is 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide.
What is the SMILES notation for 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The canonical SMILES for 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide is COc1cccc(C(=S)N(C)NC(=O)C(C)C(=O)NN(C)C(=S)c2cccc(OC)c2OC)c1OC.
What is the InChIKey of 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
The InChIKey is CPYUUXDGOIYNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S2/c1-14(21(29)25-27(2)23(35)15-10-8-12-17(31-4)19(15)33-6)22(30)26-28(3)24(36)16-11-9-13-18(32-5)20(16)34-7/h8-14H,1-7H3,(H,25,29)(H,26,30).
What are the key properties of 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide?
1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide has a molecular weight of 534.66 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-bis(2,3-dimethoxybenzenecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide is sourced from PubChem (CID 10186954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).