N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide

C12H14N4O2S — CID 99637430

IUPACN-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
SMILESCCNC(=O)CC(=O)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C12H14N4O2S/c1-2-13-10(17)6-11(18)14-7-3-4-8-9(5-7)16-12(19)15-8/h3-5H,2,6H2,1H3,(H,13,17)(H,14,18)(H2,15,16,19)
InChIKeyCDZBWTWHJCSYPM-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.69
Rot. Bonds4

About N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide

N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide (PubChem CID 99637430) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide.

Molecular Properties

Compound NameN-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
PubChem CID99637430
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
SMILESCCNC(=O)CC(=O)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C12H14N4O2S/c1-2-13-10(17)6-11(18)14-7-3-4-8-9(5-7)16-12(19)15-8/h3-5H,2,6H2,1H3,(H,13,17)(H,14,18)(H2,15,16,19)
InChIKeyCDZBWTWHJCSYPM-UHFFFAOYSA-N
XLogP1.69
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide?
The IUPAC name of N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide (CID 99637430) is N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide.
What is the SMILES notation for N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide?
The canonical SMILES for N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide is CCNC(=O)CC(=O)Nc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide?
The InChIKey is CDZBWTWHJCSYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-2-13-10(17)6-11(18)14-7-3-4-8-9(5-7)16-12(19)15-8/h3-5H,2,6H2,1H3,(H,13,17)(H,14,18)(H2,15,16,19).
What are the key properties of N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide?
N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide has a molecular weight of 278.34 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide is sourced from PubChem (CID 99637430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).