3-(3-sulfanylprop-1-ynyl)benzohydrazide

C10H10N2OS — CID 169486919

IUPAC3-(3-sulfanylprop-1-ynyl)benzohydrazide
SMILESNNC(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H10N2OS/c11-12-10(13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,6,11H2,(H,12,13)
InChIKeyUOXIPVYMMSYZDP-UHFFFAOYSA-N
MW206.27 g/mol
LogP0.57
Rot. Bonds1

About 3-(3-sulfanylprop-1-ynyl)benzohydrazide

3-(3-sulfanylprop-1-ynyl)benzohydrazide (PubChem CID 169486919) has the molecular formula C10H10N2OS and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-(3-sulfanylprop-1-ynyl)benzohydrazide.

Molecular Properties

Compound Name3-(3-sulfanylprop-1-ynyl)benzohydrazide
PubChem CID169486919
Molecular FormulaC10H10N2OS
Molecular Weight206.27 g/mol
Exact Mass206.05
IUPAC Name3-(3-sulfanylprop-1-ynyl)benzohydrazide
SMILESNNC(=O)c1cccc(C#CCS)c1
InChIInChI=1S/C10H10N2OS/c11-12-10(13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,6,11H2,(H,12,13)
InChIKeyUOXIPVYMMSYZDP-UHFFFAOYSA-N
XLogP0.57
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 50.57
H-Bond Donors ≤ 53
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816355
2-[[3-(3-hydroxyprop-1-ynyl)benzoyl]amino]ethyl carbamate
CID 83203353
3-(3-aminoprop-1-ynyl)-N-cyclopropylbenzamide
CID 60821167
N-(3-chlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60816686
1-[3-(3-sulfanylprop-1-ynyl)phenyl]cyclopropane-1-carboxylic acid
CID 169487328
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
3-[3-(methylamino)phenyl]prop-2-yne-1-thiol
CID 169486262
3-(3-aminoprop-1-ynyl)-N-(3-methylpentan-3-yl)benzamide
CID 106331050
N-(4-amino-4-oxobutyl)-3-(3-aminoprop-1-ynyl)benzamide
CID 60865430
3-(3-aminoprop-1-ynyl)-N-cyclopentylbenzamide
CID 60821489
5-(3-sulfanylprop-1-ynyl)benzene-1,3-dicarboxylic acid
CID 169487372

Frequently Asked Questions

What is the IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzohydrazide?
The IUPAC name of 3-(3-sulfanylprop-1-ynyl)benzohydrazide (CID 169486919) is 3-(3-sulfanylprop-1-ynyl)benzohydrazide.
What is the SMILES notation for 3-(3-sulfanylprop-1-ynyl)benzohydrazide?
The canonical SMILES for 3-(3-sulfanylprop-1-ynyl)benzohydrazide is NNC(=O)c1cccc(C#CCS)c1.
What is the InChIKey of 3-(3-sulfanylprop-1-ynyl)benzohydrazide?
The InChIKey is UOXIPVYMMSYZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS/c11-12-10(13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5,7,14H,6,11H2,(H,12,13).
What are the key properties of 3-(3-sulfanylprop-1-ynyl)benzohydrazide?
3-(3-sulfanylprop-1-ynyl)benzohydrazide has a molecular weight of 206.27 g/mol, XLogP of 0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-sulfanylprop-1-ynyl)benzohydrazide is sourced from PubChem (CID 169486919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).