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

C18H20N4O3S3 — CID 18536856

IUPAC5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)c(OC)c(OC)c3)n2)c(SC)s1
InChIInChI=1S/C18H20N4O3S3/c1-23-12-5-9(6-13(24-2)15(12)25-3)21-18-22-11(8-27-18)10-7-14(16(19)20)28-17(10)26-4/h5-8H,1-4H3,(H3,19,20)(H,21,22)
InChIKeyVCMYKMXIDILKGK-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.65
Rot. Bonds8

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

5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (PubChem CID 18536856) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
PubChem CID18536856
Molecular FormulaC18H20N4O3S3
Molecular Weight436.58 g/mol
Exact Mass436.07
IUPAC Name5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)c(OC)c(OC)c3)n2)c(SC)s1
InChIInChI=1S/C18H20N4O3S3/c1-23-12-5-9(6-13(24-2)15(12)25-3)21-18-22-11(8-27-18)10-7-14(16(19)20)28-17(10)26-4/h5-8H,1-4H3,(H3,19,20)(H,21,22)
InChIKeyVCMYKMXIDILKGK-UHFFFAOYSA-N
XLogP4.65
TPSA102.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide (CID 18536856) is 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3cc(OC)c(OC)c(OC)c3)n2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
The InChIKey is VCMYKMXIDILKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-23-12-5-9(6-13(24-2)15(12)25-3)21-18-22-11(8-27-18)10-7-14(16(19)20)28-17(10)26-4/h5-8H,1-4H3,(H3,19,20)(H,21,22).
What are the key properties of 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide has a molecular weight of 436.58 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[2-(3,4,5-trimethoxyanilino)-1,3-thiazol-4-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18536856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).