4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

C13H12N2OS — CID 2826309

IUPAC4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESNNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H12N2OS/c14-15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)17-11/h1-4,7H,5-6,14H2,(H,15,16)
InChIKeyKFGFRPWZQKMMNV-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.12
Rot. Bonds1

About 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide

4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (PubChem CID 2826309) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.

Molecular Properties

Compound Name4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
PubChem CID2826309
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
SMILESNNC(=O)c1cc2c(s1)-c1ccccc1CC2
InChIInChI=1S/C13H12N2OS/c14-15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)17-11/h1-4,7H,5-6,14H2,(H,15,16)
InChIKeyKFGFRPWZQKMMNV-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 1490444
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
4,5-dihydrobenzo[g][1]benzothiole-2-carbonylsulfamic acid
CID 137370062
N-(4-acetamidophenyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 8701361
N'-methylsulfonyl-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 3683314
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
N'-[2-(4-fluorophenyl)acetyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 46656887
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
N-[(2S)-2-hydroxy-3-(methylamino)-3-oxopropyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 124739627
N-(pyridin-3-ylmethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9467826
N-(3-hydroxy-2-pyridinyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 18109304

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The IUPAC name of 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide (CID 2826309) is 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide.
What is the SMILES notation for 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The canonical SMILES for 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is NNC(=O)c1cc2c(s1)-c1ccccc1CC2.
What is the InChIKey of 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
The InChIKey is KFGFRPWZQKMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c14-15-13(16)11-7-9-6-5-8-3-1-2-4-10(8)12(9)17-11/h1-4,7H,5-6,14H2,(H,15,16).
What are the key properties of 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide?
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide has a molecular weight of 244.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide is sourced from PubChem (CID 2826309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).