ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

C18H22N4O2S — CID 979831

IUPACethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)NCc2ccccc2)nc2c1CCCC2
InChIInChI=1S/C18H22N4O2S/c1-2-24-18(23)22-15-11-7-6-10-14(15)20-16(22)21-17(25)19-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,19,20,21,25)
InChIKeyNMUVWFXFAFKOCL-UHFFFAOYSA-N
MW358.47 g/mol
LogP3.25
Rot. Bonds4

About ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (PubChem CID 979831) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
PubChem CID979831
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Nameethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)NCc2ccccc2)nc2c1CCCC2
InChIInChI=1S/C18H22N4O2S/c1-2-24-18(23)22-15-11-7-6-10-14(15)20-16(22)21-17(25)19-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,19,20,21,25)
InChIKeyNMUVWFXFAFKOCL-UHFFFAOYSA-N
XLogP3.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (CID 979831) is ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is CCOC(=O)n1c(NC(=S)NCc2ccccc2)nc2c1CCCC2.
What is the InChIKey of ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The InChIKey is NMUVWFXFAFKOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-2-24-18(23)22-15-11-7-6-10-14(15)20-16(22)21-17(25)19-12-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,19,20,21,25).
What are the key properties of ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate has a molecular weight of 358.47 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzylcarbamothioylamino)-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is sourced from PubChem (CID 979831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).