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

C17H17N3O2S3 — CID 18537468

IUPAC4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC)cc3OC)cs2)c(SC)s1
InChIInChI=1S/C17H17N3O2S3/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)
InChIKeyOUPJOWDHCXNNFZ-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.56
Rot. Bonds6

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

4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537468) has the molecular formula C17H17N3O2S3 and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537468
Molecular FormulaC17H17N3O2S3
Molecular Weight391.54 g/mol
Exact Mass391.05
IUPAC Name4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccc(OC)cc3OC)cs2)c(SC)s1
InChIInChI=1S/C17H17N3O2S3/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)
InChIKeyOUPJOWDHCXNNFZ-UHFFFAOYSA-N
XLogP4.56
TPSA81.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.56
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537468) is 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [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?
The InChIKey is OUPJOWDHCXNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S3/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).
What are the key properties of 4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 391.54 g/mol, XLogP of 4.56, 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 is sourced from PubChem (CID 18537468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).