3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

C18H19N5O2S — CID 59569006

IUPAC3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCN)C(=O)SC3)ccc21
InChIInChI=1S/C18H19N5O2S/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-2-9-25-16)14-11-26-18(24)23(21-14)8-3-7-19/h2,4-6,9-10H,3,7-8,11,19H2,1H3
InChIKeyUMWLYPSHOCDWJA-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.06
Rot. Bonds5

About 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one

3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 59569006) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
PubChem CID59569006
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one
SMILESCn1c(-c2ccco2)nc2cc(C3=NN(CCCN)C(=O)SC3)ccc21
InChIInChI=1S/C18H19N5O2S/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-2-9-25-16)14-11-26-18(24)23(21-14)8-3-7-19/h2,4-6,9-10H,3,7-8,11,19H2,1H3
InChIKeyUMWLYPSHOCDWJA-UHFFFAOYSA-N
XLogP3.06
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one (CID 59569006) is 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is Cn1c(-c2ccco2)nc2cc(C3=NN(CCCN)C(=O)SC3)ccc21.
What is the InChIKey of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is UMWLYPSHOCDWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-22-15-6-5-12(10-13(15)20-17(22)16-4-2-9-25-16)14-11-26-18(24)23(21-14)8-3-7-19/h2,4-6,9-10H,3,7-8,11,19H2,1H3.
What are the key properties of 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one?
3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 369.45 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-5-[2-(furan-2-yl)-1-methylbenzimidazol-5-yl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 59569006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).