4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride

C17H18ClN3O2S3 — CID 18537467

IUPAC4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC)cc3OC)cs2)c(SC)s1
InChIInChI=1S/C17H17N3O2S3.ClH/c1-21-9-4-5-10(13(6-9)22-2)12-8-24-16(20-12)11-7-14(15(18)19)25-17(11)23-3;/h4-8H,1-3H3,(H3,18,19);1H
InChIKeyUIUPZJJWMHBXMW-UHFFFAOYSA-N
MW428.00 g/mol
LogP4.98
Rot. Bonds6

About 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride

4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride (PubChem CID 18537467) has the molecular formula C17H18ClN3O2S3 and a molecular weight of 428.00 g/mol. Its IUPAC name is 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride
PubChem CID18537467
Molecular FormulaC17H18ClN3O2S3
Molecular Weight428.00 g/mol
Exact Mass427.02
IUPAC Name4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC)cc3OC)cs2)c(SC)s1
InChIInChI=1S/C17H17N3O2S3.ClH/c1-21-9-4-5-10(13(6-9)22-2)12-8-24-16(20-12)11-7-14(15(18)19)25-17(11)23-3;/h4-8H,1-3H3,(H3,18,19);1H
InChIKeyUIUPZJJWMHBXMW-UHFFFAOYSA-N
XLogP4.98
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.00
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
4-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537008
4-[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537117
5-methylsulfanyl-4-[4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18537148
5-methylsulfanyl-4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
CID 18536922
4-(2,4-dimethoxyphenyl)-2-pyridin-4-yl-1,3-thiazole
CID 23408094
N-benzyl-2-[3-[2-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)-1,3-thiazol-4-yl]phenoxy]acetamide
CID 18537130
methyl 4-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboxylate
CID 18537443
4-[4-[1-(4-chlorophenyl)cyclopentyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 22456138
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-[3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]phenyl]-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
CID 18537383
1-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]ethanamine;hydrochloride
CID 120580478

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride?
The IUPAC name of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride (CID 18537467) is 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride.
What is the SMILES notation for 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride?
The canonical SMILES for 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC)cc3OC)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride?
The InChIKey is UIUPZJJWMHBXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3.ClH/c1-21-9-4-5-10(13(6-9)22-2)12-8-24-16(20-12)11-7-14(15(18)19)25-17(11)23-3;/h4-8H,1-3H3,(H3,18,19);1H.
What are the key properties of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride?
4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride has a molecular weight of 428.00 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide;hydrochloride is sourced from PubChem (CID 18537467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).