4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C12H14N4OS2 — CID 3241709

IUPAC4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCn1c(N)c(C(=O)NCc2cccnc2)sc1=S
InChIInChI=1S/C12H14N4OS2/c1-2-16-10(13)9(19-12(16)18)11(17)15-7-8-4-3-5-14-6-8/h3-6H,2,7,13H2,1H3,(H,15,17)
InChIKeyKXJYRIWHZOWQAU-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.21
Rot. Bonds4

About 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 3241709) has the molecular formula C12H14N4OS2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID3241709
Molecular FormulaC12H14N4OS2
Molecular Weight294.40 g/mol
Exact Mass294.06
IUPAC Name4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCCn1c(N)c(C(=O)NCc2cccnc2)sc1=S
InChIInChI=1S/C12H14N4OS2/c1-2-16-10(13)9(19-12(16)18)11(17)15-7-8-4-3-5-14-6-8/h3-6H,2,7,13H2,1H3,(H,15,17)
InChIKeyKXJYRIWHZOWQAU-UHFFFAOYSA-N
XLogP2.21
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 3241709) is 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S.
What is the InChIKey of 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is KXJYRIWHZOWQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS2/c1-2-16-10(13)9(19-12(16)18)11(17)15-7-8-4-3-5-14-6-8/h3-6H,2,7,13H2,1H3,(H,15,17).
What are the key properties of 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 294.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-ethyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 3241709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).