2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide

C16H16N5OS+ — CID 5174082

IUPAC2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
SMILESC=C(NNC(=O)CSc1[nH]c2ccccc2[nH+]1)c1cccnc1
InChIInChI=1S/C16H15N5OS/c1-11(12-5-4-8-17-9-12)20-21-15(22)10-23-16-18-13-6-2-3-7-14(13)19-16/h2-9,20H,1,10H2,(H,18,19)(H,21,22)/p+1
InChIKeyBSOGJIVJPKKVLW-UHFFFAOYSA-O
MW326.41 g/mol
LogP1.76
Rot. Bonds6

About 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide

2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide (PubChem CID 5174082) has the molecular formula C16H16N5OS+ and a molecular weight of 326.41 g/mol. Its IUPAC name is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide.

Molecular Properties

Compound Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
PubChem CID5174082
Molecular FormulaC16H16N5OS+
Molecular Weight326.41 g/mol
Exact Mass326.11
IUPAC Name2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
SMILESC=C(NNC(=O)CSc1[nH]c2ccccc2[nH+]1)c1cccnc1
InChIInChI=1S/C16H15N5OS/c1-11(12-5-4-8-17-9-12)20-21-15(22)10-23-16-18-13-6-2-3-7-14(13)19-16/h2-9,20H,1,10H2,(H,18,19)(H,21,22)/p+1
InChIKeyBSOGJIVJPKKVLW-UHFFFAOYSA-O
XLogP1.76
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide
CID 5082935
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N'-(1-phenylethenyl)acetohydrazide
CID 5143466
N'-[2-(2,5-dimethylphenyl)sulfanylacetyl]pyridine-3-carbohydrazide
CID 26641197
(1-pyridin-3-ylethenylamino)thiourea
CID 4661385
tert-butyl N-(1-pyridin-3-ylethenylamino)carbamate
CID 2589873
3,4,5-trihydroxy-N'-(1-pyridin-3-ylethenyl)benzohydrazide
CID 3490793
benzyl N-(1-pyridin-3-ylethenyl)carbamate
CID 11851043
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
2-(2,4-dioxo-1H-quinazolin-3-yl)-N-pyridin-3-ylacetamide
CID 4906968
N'-[1-(4-methoxyphenyl)ethenyl]pyridine-3-carbohydrazide
CID 4744370
N'-(4-oxo-4-phenylbutanoyl)pyridine-3-carbohydrazide
CID 35152458

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide?
The IUPAC name of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide (CID 5174082) is 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide.
What is the SMILES notation for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide?
The canonical SMILES for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide is C=C(NNC(=O)CSc1[nH]c2ccccc2[nH+]1)c1cccnc1.
What is the InChIKey of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide?
The InChIKey is BSOGJIVJPKKVLW-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N5OS/c1-11(12-5-4-8-17-9-12)20-21-15(22)10-23-16-18-13-6-2-3-7-14(13)19-16/h2-9,20H,1,10H2,(H,18,19)(H,21,22)/p+1.
What are the key properties of 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide?
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide has a molecular weight of 326.41 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N'-(1-pyridin-3-ylethenyl)acetohydrazide is sourced from PubChem (CID 5174082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).