2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine

C14H18N6S — CID 54564204

IUPAC2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1nc2ccccc2[nH]1)NC#N
InChIInChI=1S/C14H18N6S/c1-2-16-14(18-10-15)17-7-8-21-9-13-19-11-5-3-4-6-12(11)20-13/h3-6H,2,7-9H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyZSRIFBSWTCDNGX-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.83
Rot. Bonds6

About 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine

2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine (PubChem CID 54564204) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine
PubChem CID54564204
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1nc2ccccc2[nH]1)NC#N
InChIInChI=1S/C14H18N6S/c1-2-16-14(18-10-15)17-7-8-21-9-13-19-11-5-3-4-6-12(11)20-13/h3-6H,2,7-9H2,1H3,(H,19,20)(H2,16,17,18)
InChIKeyZSRIFBSWTCDNGX-UHFFFAOYSA-N
XLogP1.83
TPSA88.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate
CID 134099355
1-cyano-3-ethyl-2-[2-(1H-pyrazol-5-ylmethylsulfanyl)ethyl]guanidine
CID 54224733
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
2-(2-methoxyethylsulfanylmethyl)-1H-benzimidazole
CID 18811154
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
CID 18879570
3-(1H-benzimidazol-2-ylmethylsulfanyl)propan-1-amine
CID 66220038

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine?
The IUPAC name of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine (CID 54564204) is 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine is CCN/C(=N/CCSCc1nc2ccccc2[nH]1)NC#N.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine?
The InChIKey is ZSRIFBSWTCDNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-2-16-14(18-10-15)17-7-8-21-9-13-19-11-5-3-4-6-12(11)20-13/h3-6H,2,7-9H2,1H3,(H,19,20)(H2,16,17,18).
What are the key properties of 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine?
2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine has a molecular weight of 302.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine is sourced from PubChem (CID 54564204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).