1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate

C11H11N5S — CID 134099355

IUPAC1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N5S/c1-13-11(14-7-12)17-6-10-15-8-4-2-3-5-9(8)16-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPSHERWDARHDAW-UHFFFAOYSA-N
MW245.31 g/mol
LogP1.85
Rot. Bonds2

About 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate

1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate (PubChem CID 134099355) has the molecular formula C11H11N5S and a molecular weight of 245.31 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate
PubChem CID134099355
Molecular FormulaC11H11N5S
Molecular Weight245.31 g/mol
Exact Mass245.07
IUPAC Name1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCc1nc2ccccc2[nH]1
InChIInChI=1S/C11H11N5S/c1-13-11(14-7-12)17-6-10-15-8-4-2-3-5-9(8)16-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16)
InChIKeyPPSHERWDARHDAW-UHFFFAOYSA-N
XLogP1.85
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ylmethylsulfanyl)ethyl]-1-cyano-3-ethylguanidine
CID 54564204
2-(1H-benzimidazol-2-yl)acetonitrile
CID 53446454
2-[2-[2-(1H-benzimidazol-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanylmethyl]-1H-benzimidazole
CID 13163511
1-(1H-benzimidazol-2-yl)-N-methylmethanamine;dihydrochloride
CID 13169407
4-(1H-benzimidazol-2-yl)butanenitrile
CID 12683083
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-(prop-2-ynylsulfanylmethyl)-1H-benzimidazole
CID 18879570
2-[[(2S)-butan-2-yl]sulfanylmethyl]-1H-benzimidazole
CID 886868
2-(1H-benzimidazol-2-ylmethylsulfanyl)-6-methylpyridine-3-carbonitrile;hydrochloride
CID 163329153
2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-benzimidazole
CID 583185
S-(1H-benzimidazol-2-ylmethyl) 4-phenylbenzenecarbothioate bromide
CID 45109754
1H-benzimidazol-2-ylmethanamine;hydrate
CID 23192500

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate (CID 134099355) is 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate is C/N=C(\NC#N)SCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate?
The InChIKey is PPSHERWDARHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S/c1-13-11(14-7-12)17-6-10-15-8-4-2-3-5-9(8)16-10/h2-5H,6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate?
1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate has a molecular weight of 245.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate is sourced from PubChem (CID 134099355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).