5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

C18H17N5OS — CID 139310855

IUPAC5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/CCc4ccccc4)SC3)cc2[nH]1
InChIInChI=1S/C18H17N5OS/c24-17-20-14-7-6-13(10-15(14)21-17)16-11-25-18(23-22-16)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H2,20,21,24)
InChIKeyXTTWMJNRIDQJMR-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.50
Rot. Bonds4

About 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 139310855) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID139310855
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C3=NN/C(=N/CCc4ccccc4)SC3)cc2[nH]1
InChIInChI=1S/C18H17N5OS/c24-17-20-14-7-6-13(10-15(14)21-17)16-11-25-18(23-22-16)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H2,20,21,24)
InChIKeyXTTWMJNRIDQJMR-UHFFFAOYSA-N
XLogP2.50
TPSA85.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 139310855) is 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C3=NN/C(=N/CCc4ccccc4)SC3)cc2[nH]1.
What is the InChIKey of 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XTTWMJNRIDQJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c24-17-20-14-7-6-13(10-15(14)21-17)16-11-25-18(23-22-16)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,23)(H2,20,21,24).
What are the key properties of 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 351.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-phenylethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 139310855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).