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

C16H15N3S3 — CID 18536877

IUPAC4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3C)cs2)c(SC)s1
InChIInChI=1S/C16H15N3S3/c1-9-5-3-4-6-10(9)12-8-21-15(19-12)11-7-13(14(17)18)22-16(11)20-2/h3-8H,1-2H3,(H3,17,18)
InChIKeyDMRSHSWYVATHJS-UHFFFAOYSA-N
MW345.52 g/mol
LogP4.85
Rot. Bonds4

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

4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18536877) has the molecular formula C16H15N3S3 and a molecular weight of 345.52 g/mol. Its IUPAC name is 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18536877
Molecular FormulaC16H15N3S3
Molecular Weight345.52 g/mol
Exact Mass345.04
IUPAC Name4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3C)cs2)c(SC)s1
InChIInChI=1S/C16H15N3S3/c1-9-5-3-4-6-10(9)12-8-21-15(19-12)11-7-13(14(17)18)22-16(11)20-2/h3-8H,1-2H3,(H3,17,18)
InChIKeyDMRSHSWYVATHJS-UHFFFAOYSA-N
XLogP4.85
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.52
LogP ≤ 54.85
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-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18536877) is 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccccc3C)cs2)c(SC)s1.
What is the InChIKey of 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is DMRSHSWYVATHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S3/c1-9-5-3-4-6-10(9)12-8-21-15(19-12)11-7-13(14(17)18)22-16(11)20-2/h3-8H,1-2H3,(H3,17,18).
What are the key properties of 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 345.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18536877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).