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

C13H14N4S3 — CID 80614644

IUPAC5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C13H14N4S3/c1-2-7-14-12-17-16-11(20-12)8-18-13-15-9-5-3-4-6-10(9)19-13/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyWNHQIILYUBHMSJ-UHFFFAOYSA-N
MW322.48 g/mol
LogP4.26
Rot. Bonds6

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

5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80614644) has the molecular formula C13H14N4S3 and a molecular weight of 322.48 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80614644
Molecular FormulaC13H14N4S3
Molecular Weight322.48 g/mol
Exact Mass322.04
IUPAC Name5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(CSc2nc3ccccc3s2)s1
InChIInChI=1S/C13H14N4S3/c1-2-7-14-12-17-16-11(20-12)8-18-13-15-9-5-3-4-6-10(9)19-13/h3-6H,2,7-8H2,1H3,(H,14,17)
InChIKeyWNHQIILYUBHMSJ-UHFFFAOYSA-N
XLogP4.26
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614268
5-(1,3-benzothiazol-2-ylmethyl)-N-ethyl-1,3,4-thiadiazol-2-amine
CID 79819322
5-[(2-methylphenyl)methylsulfanylmethyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614565
4-(1,3-benzothiazol-2-ylsulfanyl)-5-bromo-N-propylpyrimidin-2-amine
CID 80873963
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-ethoxypropyl)-1,3,4-thiadiazol-2-amine
CID 31259585
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
N-propyl-5-(pyrimidin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 119047027
5-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-thiophen-2-ylethyl)-1,3,4-thiadiazol-2-amine
CID 43036232
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
(E)-N-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-1-(4-chlorophenyl)ethanimine
CID 11475563
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 78798944

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine (CID 80614644) is 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(CSc2nc3ccccc3s2)s1.
What is the InChIKey of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is WNHQIILYUBHMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S3/c1-2-7-14-12-17-16-11(20-12)8-18-13-15-9-5-3-4-6-10(9)19-13/h3-6H,2,7-8H2,1H3,(H,14,17).
What are the key properties of 5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine?
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 322.48 g/mol, XLogP of 4.26, 6 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-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).