N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide

C21H17N5O2S2 — CID 18287085

IUPACN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17N5O2S2/c27-18(25-26-19(28)15-4-3-11-22-20(15)29)14-9-7-13(8-10-14)12-30-21-23-16-5-1-2-6-17(16)24-21/h1-11H,12H2,(H,22,29)(H,23,24)(H,25,27)(H,26,28)
InChIKeyDVCFNFNRMFYIII-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.99
Rot. Bonds5

About N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide

N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide (PubChem CID 18287085) has the molecular formula C21H17N5O2S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
PubChem CID18287085
Molecular FormulaC21H17N5O2S2
Molecular Weight435.53 g/mol
Exact Mass435.08
IUPAC NameN'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H17N5O2S2/c27-18(25-26-19(28)15-4-3-11-22-20(15)29)14-9-7-13(8-10-14)12-30-21-23-16-5-1-2-6-17(16)24-21/h1-11H,12H2,(H,22,29)(H,23,24)(H,25,27)(H,26,28)
InChIKeyDVCFNFNRMFYIII-UHFFFAOYSA-N
XLogP3.99
TPSA102.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-phenylbenzohydrazide
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CID 29410900
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-6-oxo-1H-pyridazine-3-carbohydrazide
CID 29410898
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(4-phenylbutanoyl)benzohydrazide
CID 46472312
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CID 2088527
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-4-ethylthiadiazole-5-carbohydrazide
CID 29411110
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]oxolane-2-carbohydrazide
CID 42905169
4-acetyl-N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-3,5-dimethyl-1H-pyrrole-2-carbohydrazide
CID 29410939
N-[4-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-4-oxobutan-2-yl]benzamide
CID 46525583
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135558333
N-[2-[2-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 24647425
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N'-(cyclohex-3-ene-1-carbonyl)benzohydrazide
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Frequently Asked Questions

What is the IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The IUPAC name of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide (CID 18287085) is N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The canonical SMILES for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide is O=C(NNC(=O)c1ccc[nH]c1=S)c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
The InChIKey is DVCFNFNRMFYIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S2/c27-18(25-26-19(28)15-4-3-11-22-20(15)29)14-9-7-13(8-10-14)12-30-21-23-16-5-1-2-6-17(16)24-21/h1-11H,12H2,(H,22,29)(H,23,24)(H,25,27)(H,26,28).
What are the key properties of N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide?
N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide has a molecular weight of 435.53 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(1H-benzimidazol-2-ylsulfanylmethyl)benzoyl]-2-sulfanylidene-1H-pyridine-3-carbohydrazide is sourced from PubChem (CID 18287085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).