N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride

C11H16Cl2N4S — CID 131875532

IUPACN'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride
SMILESCl.Cl.N/C(CS)=N/CCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N4S.2ClH/c12-10(7-16)13-6-5-11-14-8-3-1-2-4-9(8)15-11;;/h1-4,16H,5-7H2,(H2,12,13)(H,14,15);2*1H
InChIKeyAWLHNKWVBNOQKE-UHFFFAOYSA-N
MW307.25 g/mol
LogP2.24
Rot. Bonds4

About N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride

N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride (PubChem CID 131875532) has the molecular formula C11H16Cl2N4S and a molecular weight of 307.25 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride
PubChem CID131875532
Molecular FormulaC11H16Cl2N4S
Molecular Weight307.25 g/mol
Exact Mass306.05
IUPAC NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride
SMILESCl.Cl.N/C(CS)=N/CCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H14N4S.2ClH/c12-10(7-16)13-6-5-11-14-8-3-1-2-4-9(8)15-11;;/h1-4,16H,5-7H2,(H2,12,13)(H,14,15);2*1H
InChIKeyAWLHNKWVBNOQKE-UHFFFAOYSA-N
XLogP2.24
TPSA67.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide
CID 111033753
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
N'-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111033752
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-1-methylguanidine
CID 110029580
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
N'-[2-(1H-benzimidazol-2-yl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110919750
2-(1H-benzimidazol-2-yl)-N'-ethylethanimidamide
CID 63640669
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
2-(1H-benzimidazol-2-yl)ethyl-trihydroxyphosphanium
CID 70879958
CID 87640795
CID 87640795
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride?
The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride (CID 131875532) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride is Cl.Cl.N/C(CS)=N/CCc1nc2ccccc2[nH]1.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride?
The InChIKey is AWLHNKWVBNOQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S.2ClH/c12-10(7-16)13-6-5-11-14-8-3-1-2-4-9(8)15-11;;/h1-4,16H,5-7H2,(H2,12,13)(H,14,15);2*1H.
What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride?
N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride has a molecular weight of 307.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride is sourced from PubChem (CID 131875532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).