methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate

C15H18N6OS — CID 169362266

IUPACmethyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(CN3CCOCC3)[nH]c2c1)NC#N
InChIInChI=1S/C15H18N6OS/c1-23-15(17-10-16)18-11-2-3-12-13(8-11)20-14(19-12)9-21-4-6-22-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyXRLAVUQYIBPHJZ-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.82
Rot. Bonds3

About methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate

methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate (PubChem CID 169362266) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate
PubChem CID169362266
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Namemethyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate
SMILESCS/C(=N\c1ccc2nc(CN3CCOCC3)[nH]c2c1)NC#N
InChIInChI=1S/C15H18N6OS/c1-23-15(17-10-16)18-11-2-3-12-13(8-11)20-14(19-12)9-21-4-6-22-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyXRLAVUQYIBPHJZ-UHFFFAOYSA-N
XLogP1.82
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.82
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

2-[[[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]methylidene]propanedinitrile
CID 168543114
2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-amine;hydrochloride
CID 11948880
6-isocyanato-2-(piperidin-1-ylmethyl)-1H-benzimidazole
CID 169354322
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86868473
methyl N-cyano-N'-[5-fluoro-2-(2-morpholin-4-ylethoxy)phenyl]carbamimidothioate
CID 169363271
methyl N'-[4-(azepan-1-yl)-3-fluorophenyl]-N-cyanocarbamimidothioate
CID 169361999
2-(piperazin-1-ylmethyl)-3H-benzimidazol-5-ol
CID 81431285
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-3,5-bis(trifluoromethyl)benzamide
CID 60604198
2-chloro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]pyridine-4-carboxamide
CID 47838444
N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 47838565
methyl N-cyano-N'-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]carbamimidothioate
CID 169361093
2-chloro-4-fluoro-N-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]benzamide
CID 47799919

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate (CID 169362266) is methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate is CS/C(=N\c1ccc2nc(CN3CCOCC3)[nH]c2c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate?
The InChIKey is XRLAVUQYIBPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-23-15(17-10-16)18-11-2-3-12-13(8-11)20-14(19-12)9-21-4-6-22-7-5-21/h2-3,8H,4-7,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate?
methyl N-cyano-N'-[2-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate has a molecular weight of 330.42 g/mol, XLogP of 1.82, 3 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-(morpholin-4-ylmethyl)-3H-benzimidazol-5-yl]carbamimidothioate is sourced from PubChem (CID 169362266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).