5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione

C8H8BrN3S3 — CID 106037873

IUPAC5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCCc2ccc(Br)s2)s1
InChIInChI=1S/C8H8BrN3S3/c9-6-2-1-5(14-6)3-4-10-7-11-12-8(13)15-7/h1-2H,3-4H2,(H,10,11)(H,12,13)
InChIKeyOEOPKCGGDGISAF-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.68
Rot. Bonds4

About 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione

5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 106037873) has the molecular formula C8H8BrN3S3 and a molecular weight of 322.28 g/mol. Its IUPAC name is 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID106037873
Molecular FormulaC8H8BrN3S3
Molecular Weight322.28 g/mol
Exact Mass320.91
IUPAC Name5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NCCc2ccc(Br)s2)s1
InChIInChI=1S/C8H8BrN3S3/c9-6-2-1-5(14-6)3-4-10-7-11-12-8(13)15-7/h1-2H,3-4H2,(H,10,11)(H,12,13)
InChIKeyOEOPKCGGDGISAF-UHFFFAOYSA-N
XLogP3.68
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
CID 106037867
N-[2-(5-bromothiophen-2-yl)ethyl]-3-tert-butyl-1,2,4-thiadiazol-5-amine
CID 106049003
5-(2-methylsulfanylethylamino)-3H-1,3,4-thiadiazole-2-thione
CID 63957767
N-[2-(5-bromothiophen-2-yl)ethyl]-2-fluoropyridin-4-amine
CID 106038698
2-(5-bromothiophen-2-yl)-N-iodoethanamine
CID 134427981
N-[2-(5-bromothiophen-2-yl)ethyl]-5-oxo-3-sulfanylidene-2H-1,2,4-triazine-6-carboxamide
CID 75440262
N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736381
N-[2-(5-bromothiophen-2-yl)ethyl]-5-nitro-1,3-thiazol-2-amine
CID 103095288
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydrazinylpyridin-4-amine
CID 106044050
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydrazinylpyrimidin-4-amine
CID 106044018
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
4-[2-(5-bromothiophen-2-yl)ethylamino]pyridine-2-carbonitrile
CID 114139101

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (CID 106037873) is 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(NCCc2ccc(Br)s2)s1.
What is the InChIKey of 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is OEOPKCGGDGISAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S3/c9-6-2-1-5(14-6)3-4-10-7-11-12-8(13)15-7/h1-2H,3-4H2,(H,10,11)(H,12,13).
What are the key properties of 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 322.28 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-bromothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 106037873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).