methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate

C13H15N5OS — CID 169361093

IUPACmethyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)nc(C(C)O)n2C)NC#N
InChIInChI=1S/C13H15N5OS/c1-8(19)12-17-10-6-9(4-5-11(10)18(12)2)16-13(20-3)15-7-14/h4-6,8,19H,1-3H3,(H,15,16)
InChIKeyMUUSGMCKMBWYMZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.05
Rot. Bonds2

About methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate

methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate (PubChem CID 169361093) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
PubChem CID169361093
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Namemethyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2c(c1)nc(C(C)O)n2C)NC#N
InChIInChI=1S/C13H15N5OS/c1-8(19)12-17-10-6-9(4-5-11(10)18(12)2)16-13(20-3)15-7-14/h4-6,8,19H,1-3H3,(H,15,16)
InChIKeyMUUSGMCKMBWYMZ-UHFFFAOYSA-N
XLogP2.05
TPSA86.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
1-[5-(aminomethyl)-1-methylbenzimidazol-2-yl]ethanol
CID 65040057
methyl N-cyano-N'-(3-cyano-4-methylphenyl)carbamimidothioate
CID 169360231
(1R)-1-(1-methyl-5-nitrobenzimidazol-2-yl)ethanol
CID 676758
methyl N'-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-N-cyanocarbamimidothioate
CID 169362358
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(2-oxo-1H-quinolin-7-yl)carbamimidothioate
CID 169362951
methyl N-cyano-N'-[3-(triazol-2-yl)phenyl]carbamimidothioate
CID 169361243
methyl N-cyano-N'-(2-pyridin-2-yl-1,3-benzoxazol-5-yl)carbamimidothioate
CID 169361343
methyl N-cyano-N'-(3-methyl-4-phenylsulfanylphenyl)carbamimidothioate
CID 129016016
methyl N-cyano-N'-[4-(4,5-dichloroimidazol-1-yl)phenyl]carbamimidothioate
CID 169364799

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate (CID 169361093) is methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate is CS/C(=N\c1ccc2c(c1)nc(C(C)O)n2C)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate?
The InChIKey is MUUSGMCKMBWYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8(19)12-17-10-6-9(4-5-11(10)18(12)2)16-13(20-3)15-7-14/h4-6,8,19H,1-3H3,(H,15,16).
What are the key properties of methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate?
methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate has a molecular weight of 289.36 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate is sourced from PubChem (CID 169361093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).