4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide

C16H15N3S3 — CID 18537194

IUPAC4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(Cc3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C16H15N3S3/c1-20-16-12(8-13(22-16)14(17)18)15-19-11(9-21-15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H3,17,18)
InChIKeyNPCBXIKUSHWJQE-UHFFFAOYSA-N
MW345.52 g/mol
LogP4.47
Rot. Bonds5

About 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide

4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537194) has the molecular formula C16H15N3S3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537194
Molecular FormulaC16H15N3S3
Molecular Weight345.52 g/mol
Exact Mass345.04
IUPAC Name4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(Cc3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C16H15N3S3/c1-20-16-12(8-13(22-16)14(17)18)15-19-11(9-21-15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H3,17,18)
InChIKeyNPCBXIKUSHWJQE-UHFFFAOYSA-N
XLogP4.47
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide (CID 18537194) is 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(Cc3ccccc3)cs2)c(SC)s1.
What is the InChIKey of 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is NPCBXIKUSHWJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S3/c1-20-16-12(8-13(22-16)14(17)18)15-19-11(9-21-15)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H3,17,18).
What are the key properties of 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 345.52 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).