5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

C20H20N6S3 — CID 10003390

IUPAC5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccn4)c3CCC)cs2)c(SC)s1
InChIInChI=1S/C20H20N6S3/c1-3-6-15-13(10-24-26(15)17-7-4-5-8-23-17)14-11-28-19(25-14)12-9-16(18(21)22)29-20(12)27-2/h4-5,7-11H,3,6H2,1-2H3,(H3,21,22)
InChIKeyBCSYIGQLBKEYFG-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.08
Rot. Bonds7

About 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide

5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (PubChem CID 10003390) has the molecular formula C20H20N6S3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound Name5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
PubChem CID10003390
Molecular FormulaC20H20N6S3
Molecular Weight440.62 g/mol
Exact Mass440.09
IUPAC Name5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccn4)c3CCC)cs2)c(SC)s1
InChIInChI=1S/C20H20N6S3/c1-3-6-15-13(10-24-26(15)17-7-4-5-8-23-17)14-11-28-19(25-14)12-9-16(18(21)22)29-20(12)27-2/h4-5,7-11H,3,6H2,1-2H3,(H3,21,22)
InChIKeyBCSYIGQLBKEYFG-UHFFFAOYSA-N
XLogP5.08
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The IUPAC name of 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide (CID 10003390) is 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide.
What is the SMILES notation for 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The canonical SMILES for 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2nc(-c3cnn(-c4ccccn4)c3CCC)cs2)c(SC)s1.
What is the InChIKey of 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
The InChIKey is BCSYIGQLBKEYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6S3/c1-3-6-15-13(10-24-26(15)17-7-4-5-8-23-17)14-11-28-19(25-14)12-9-16(18(21)22)29-20(12)27-2/h4-5,7-11H,3,6H2,1-2H3,(H3,21,22).
What are the key properties of 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide?
5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide has a molecular weight of 440.62 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-4-[4-(5-propyl-1-pyridin-2-ylpyrazol-4-yl)-1,3-thiazol-2-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 10003390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).