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

C16H12F3N3OS3 — CID 18537148

IUPAC5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(F)(F)F)c3)cs2)c(SC)s1
InChIInChI=1S/C16H12F3N3OS3/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-3-2-4-9(5-8)23-16(17,18)19/h2-7H,1H3,(H3,20,21)
InChIKeyXSCYUONGRGZQTF-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.44
Rot. Bonds5

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

5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18537148) has the molecular formula C16H12F3N3OS3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18537148
Molecular FormulaC16H12F3N3OS3
Molecular Weight415.49 g/mol
Exact Mass415.01
IUPAC Name5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(F)(F)F)c3)cs2)c(SC)s1
InChIInChI=1S/C16H12F3N3OS3/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-3-2-4-9(5-8)23-16(17,18)19/h2-7H,1H3,(H3,20,21)
InChIKeyXSCYUONGRGZQTF-UHFFFAOYSA-N
XLogP5.44
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.44
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

5-methylsulfanyl-4-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide;hydrochloride
CID 70104779
N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
CID 18537130
4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537117
4-[4-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
1-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]piperidine-4-carboxylic acid
CID 90953463
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537008
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
2-[2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetyl]-1-ethylpiperidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70133560
4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride
CID 18537467
2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-4-[3-(2,4-difluoro-N-sulfinatoanilino)phenyl]-1,3-thiazole
CID 57014902
2-[3-[2-(5-carbamimidoyl-2-methylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]propanoic acid
CID 70200021
5-methylsulfanyl-4-[4-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70157374

Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18537148) is 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cccc(OC(F)(F)F)c3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is XSCYUONGRGZQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3OS3/c1-24-15-10(6-12(26-15)13(20)21)14-22-11(7-25-14)8-3-2-4-9(5-8)23-16(17,18)19/h2-7H,1H3,(H3,20,21).
What are the key properties of 5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 415.49 g/mol, XLogP of 5.44, 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-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18537148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).