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

C19H19N5OS — CID 139310858

IUPAC5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C/N=C1/NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccccc1
InChIInChI=1S/C19H19N5OS/c1-12(13-5-3-2-4-6-13)10-20-19-24-23-17(11-26-19)14-7-8-15-16(9-14)22-18(25)21-15/h2-9,12H,10-11H2,1H3,(H,20,24)(H2,21,22,25)
InChIKeyDOBVFVMGKWFAHN-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.06
Rot. Bonds4

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

5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 139310858) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID139310858
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C/N=C1/NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccccc1
InChIInChI=1S/C19H19N5OS/c1-12(13-5-3-2-4-6-13)10-20-19-24-23-17(11-26-19)14-7-8-15-16(9-14)22-18(25)21-15/h2-9,12H,10-11H2,1H3,(H,20,24)(H2,21,22,25)
InChIKeyDOBVFVMGKWFAHN-UHFFFAOYSA-N
XLogP3.06
TPSA85.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.06
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-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one (CID 139310858) is 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is CC(C/N=C1/NN=C(c2ccc3[nH]c(=O)[nH]c3c2)CS1)c1ccccc1.
What is the InChIKey of 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DOBVFVMGKWFAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12(13-5-3-2-4-6-13)10-20-19-24-23-17(11-26-19)14-7-8-15-16(9-14)22-18(25)21-15/h2-9,12H,10-11H2,1H3,(H,20,24)(H2,21,22,25).
What are the key properties of 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 365.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-phenylpropylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 139310858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).