5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride

C16H13ClF3N3OS3 — CID 70104779

IUPAC5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(SC)s1
InChIInChI=1S/C16H12F3N3OS3.ClH/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-2-4-9(5-3-8)23-16(17,18)19;/h2-7H,1H3,(H3,20,21);1H
InChIKeyHYFWEWFGYUURRA-UHFFFAOYSA-N
MW451.95 g/mol
LogP5.86
Rot. Bonds5

About 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride

5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride (PubChem CID 70104779) has the molecular formula C16H13ClF3N3OS3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
PubChem CID70104779
Molecular FormulaC16H13ClF3N3OS3
Molecular Weight451.95 g/mol
Exact Mass450.99
IUPAC Name5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(SC)s1
InChIInChI=1S/C16H12F3N3OS3.ClH/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-2-4-9(5-3-8)23-16(17,18)19;/h2-7H,1H3,(H3,20,21);1H
InChIKeyHYFWEWFGYUURRA-UHFFFAOYSA-N
XLogP5.86
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluoro-4-methoxyphenyl)-2-thiazolamine
CID 2759006
4-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 9822176
4-(4-Benzo[1,3]dioxol-5-yl-thiazol-2-yl)-5-methylsulfanyl-thiophene-2-carboxamidine
CID 10248900
5-Methoxy-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536936
4-[4-(4-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537037
4-[4-(2-Methoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537198
4-[4-(3,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537289
5-Methylsulfanyl-4-(4-phenoxymethyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18537342
4-[4-(2,4-Dimethoxy-phenyl)-thiazol-2-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537468
4-(4-Trifluoromethoxyphenyl)thiazol-2-ylamine
CID 2737731
2-{[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-ol
CID 1482058
4-(3,4-Dimethoxyphenyl)-2-thiophen-2-ylthiazole
CID 2507089

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride (CID 70104779) is 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
The InChIKey is HYFWEWFGYUURRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS3.ClH/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-2-4-9(5-3-8)23-16(17,18)19;/h2-7H,1H3,(H3,20,21);1H.
What are the key properties of 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride?
5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride has a molecular weight of 451.95 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 70104779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).