5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide

C15H13N3S3 — CID 18536889

IUPAC5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C15H13N3S3/c1-19-15-10(7-12(21-15)13(16)17)14-18-11(8-20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)
InChIKeyHZNLMAXGKJQXSL-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.54
Rot. Bonds4

About 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide

5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide (PubChem CID 18536889) has the molecular formula C15H13N3S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide
PubChem CID18536889
Molecular FormulaC15H13N3S3
Molecular Weight331.49 g/mol
Exact Mass331.03
IUPAC Name5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)cs2)c(SC)s1
InChIInChI=1S/C15H13N3S3/c1-19-15-10(7-12(21-15)13(16)17)14-18-11(8-20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17)
InChIKeyHZNLMAXGKJQXSL-UHFFFAOYSA-N
XLogP4.54
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.54
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 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide (CID 18536889) is 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide?
The InChIKey is HZNLMAXGKJQXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S3/c1-19-15-10(7-12(21-15)13(16)17)14-18-11(8-20-14)9-5-3-2-4-6-9/h2-8H,1H3,(H3,16,17).
What are the key properties of 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide?
5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide has a molecular weight of 331.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-(4-phenyl-1,3-thiazol-2-yl)thiophene-2-carboximidamide is sourced from PubChem (CID 18536889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).