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

C21H21N5S3 — CID 18672225

IUPAC5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccc4)c3CCC)cs2)c(SC)s1
InChIInChI=1S/C21H21N5S3/c1-3-7-17-15(11-24-26(17)13-8-5-4-6-9-13)16-12-28-20(25-16)14-10-18(19(22)23)29-21(14)27-2/h4-6,8-12H,3,7H2,1-2H3,(H3,22,23)
InChIKeyUUHREWALSIMSCY-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.68
Rot. Bonds7

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

5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 18672225) has the molecular formula C21H21N5S3 and a molecular weight of 439.64 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID18672225
Molecular FormulaC21H21N5S3
Molecular Weight439.64 g/mol
Exact Mass439.10
IUPAC Name5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccc4)c3CCC)cs2)c(SC)s1
InChIInChI=1S/C21H21N5S3/c1-3-7-17-15(11-24-26(17)13-8-5-4-6-9-13)16-12-28-20(25-16)14-10-18(19(22)23)29-21(14)27-2/h4-6,8-12H,3,7H2,1-2H3,(H3,22,23)
InChIKeyUUHREWALSIMSCY-UHFFFAOYSA-N
XLogP5.68
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 18672225) is 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccc4)c3CCC)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is UUHREWALSIMSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5S3/c1-3-7-17-15(11-24-26(17)13-8-5-4-6-9-13)16-12-28-20(25-16)14-10-18(19(22)23)29-21(14)27-2/h4-6,8-12H,3,7H2,1-2H3,(H3,22,23).
What are the key properties of 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 439.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(1-phenyl-5-propylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 18672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).