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

C8H8ClN3S3 — CID 61472536

IUPAC5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Nc1n[nH]c(=S)s1)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClN3S3/c1-4(5-2-3-6(9)14-5)10-7-11-12-8(13)15-7/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyYTCCVKVGJXVUQF-UHFFFAOYSA-N
MW277.83 g/mol
LogP4.09
Rot. Bonds3

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

5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 61472536) has the molecular formula C8H8ClN3S3 and a molecular weight of 277.83 g/mol. Its IUPAC name is 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID61472536
Molecular FormulaC8H8ClN3S3
Molecular Weight277.83 g/mol
Exact Mass276.96
IUPAC Name5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(Nc1n[nH]c(=S)s1)c1ccc(Cl)s1
InChIInChI=1S/C8H8ClN3S3/c1-4(5-2-3-6(9)14-5)10-7-11-12-8(13)15-7/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKeyYTCCVKVGJXVUQF-UHFFFAOYSA-N
XLogP4.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.83
LogP ≤ 54.09
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

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-(1H-pyrazol-5-yl)aniline
CID 43733318
1-(5-chlorothiophen-2-yl)-N-[1-(5-chlorothiophen-2-yl)ethyl]ethanamine
CID 43692517
N-[1-(5-chlorothiophen-2-yl)ethyl]pyridin-3-amine
CID 43438915
N-[1-(5-chlorothiophen-2-yl)ethyl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260130
2-N-[1-(5-chlorothiophen-2-yl)ethyl]pyrazine-2,5-diamine
CID 80653466
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423794
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
5-(1,1,1-trifluoropropan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
CID 127006747
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-propan-2-ylaniline
CID 43381993
5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2360869
4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 54954931
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 65277160

Frequently Asked Questions

What is the IUPAC name of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione (CID 61472536) is 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is CC(Nc1n[nH]c(=S)s1)c1ccc(Cl)s1.
What is the InChIKey of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is YTCCVKVGJXVUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S3/c1-4(5-2-3-6(9)14-5)10-7-11-12-8(13)15-7/h2-4H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 277.83 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 61472536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).