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

C21H24N4S3 — CID 18537208

IUPAC4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(C4CCCCC4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H24N4S3/c1-26-20-16(11-18(28-20)19(22)23)17-12-27-21(25-17)24-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H3,22,23)(H,24,25)
InChIKeyNELHQWBZKJRQAS-UHFFFAOYSA-N
MW428.65 g/mol
LogP6.67
Rot. Bonds6

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

4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537208) has the molecular formula C21H24N4S3 and a molecular weight of 428.65 g/mol. Its IUPAC name is 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537208
Molecular FormulaC21H24N4S3
Molecular Weight428.65 g/mol
Exact Mass428.12
IUPAC Name4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(C4CCCCC4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H24N4S3/c1-26-20-16(11-18(28-20)19(22)23)17-12-27-21(25-17)24-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H3,22,23)(H,24,25)
InChIKeyNELHQWBZKJRQAS-UHFFFAOYSA-N
XLogP6.67
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 56.67
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537208) is 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(C4CCCCC4)cc3)n2)c(SC)s1.
What is the InChIKey of 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is NELHQWBZKJRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4S3/c1-26-20-16(11-18(28-20)19(22)23)17-12-27-21(25-17)24-15-9-7-14(8-10-15)13-5-3-2-4-6-13/h7-13H,2-6H2,1H3,(H3,22,23)(H,24,25).
What are the key properties of 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 428.65 g/mol, XLogP of 6.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclohexylanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).