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

C21H17N3S3 — CID 18537081

IUPAC4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)s2)c(SC)s1
InChIInChI=1S/C21H17N3S3/c1-25-21-15(12-16(26-21)19(22)23)20-24-17(13-8-4-2-5-9-13)18(27-20)14-10-6-3-7-11-14/h2-12H,1H3,(H3,22,23)
InChIKeyRIHJAWPPUVURQR-UHFFFAOYSA-N
MW407.59 g/mol
LogP6.21
Rot. Bonds5

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

4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537081) has the molecular formula C21H17N3S3 and a molecular weight of 407.59 g/mol. Its IUPAC name is 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537081
Molecular FormulaC21H17N3S3
Molecular Weight407.59 g/mol
Exact Mass407.06
IUPAC Name4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)s2)c(SC)s1
InChIInChI=1S/C21H17N3S3/c1-25-21-15(12-16(26-21)19(22)23)20-24-17(13-8-4-2-5-9-13)18(27-20)14-10-6-3-7-11-14/h2-12H,1H3,(H3,22,23)
InChIKeyRIHJAWPPUVURQR-UHFFFAOYSA-N
XLogP6.21
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.59
LogP ≤ 56.21
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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Related Compounds

2-Methyl-4,5-diphenylthiazole
CID 77365
2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155510472
2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155551614
4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-thiophen-2-yl-thiazole
CID 10273329
5-Ethyl-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 10335742
5-Methyl-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 10424840
5-Methylsulfanyl-4-(4-o-tolyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536877
5-Methylsulfanyl-4-(4-p-tolyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536880
5-Methylsulfanyl-4-(4-phenyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18536889
5-Methylsulfanyl-4-(4-m-tolyl-thiazol-2-yl)-thiophene-2-carboxamidine
CID 18537029
4-[2-(4-Benzyl-phenylamino)-thiazol-4-yl]-5-methylsulfanyl-thiophene-2-carboxamidine
CID 18537046
5-Methylsulfanyl-4-(2-phenyl-thiazol-4-yl)-thiophene-2-carboxamidine
CID 18537077

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide (CID 18537081) is 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3ccccc3)c(-c3ccccc3)s2)c(SC)s1.
What is the InChIKey of 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is RIHJAWPPUVURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3S3/c1-25-21-15(12-16(26-21)19(22)23)20-24-17(13-8-4-2-5-9-13)18(27-20)14-10-6-3-7-11-14/h2-12H,1H3,(H3,22,23).
What are the key properties of 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide?
4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 407.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-diphenyl-1,3-thiazol-2-yl)-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).