5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine

C12H12N4S3 — CID 685242

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C12H12N4S3/c1-2-13-11-16-15-10(19-11)7-17-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16)
InChIKeyNEIZIZSQAOYZSR-UHFFFAOYSA-N
MW308.46 g/mol
LogP3.87
Rot. Bonds5

About 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 685242) has the molecular formula C12H12N4S3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID685242
Molecular FormulaC12H12N4S3
Molecular Weight308.46 g/mol
Exact Mass308.02
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C12H12N4S3/c1-2-13-11-16-15-10(19-11)7-17-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16)
InChIKeyNEIZIZSQAOYZSR-UHFFFAOYSA-N
XLogP3.87
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine (CID 685242) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(CSc2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is NEIZIZSQAOYZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S3/c1-2-13-11-16-15-10(19-11)7-17-12-14-8-5-3-4-6-9(8)18-12/h3-6H,2,7H2,1H3,(H,13,16).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 308.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).