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

C13H14N4OS2 — CID 752648

IUPAC4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S
InChIInChI=1S/C13H14N4OS2/c1-2-6-17-11(14)10(20-13(17)19)12(18)16-8-9-4-3-5-15-7-9/h2-5,7H,1,6,8,14H2,(H,16,18)
InChIKeyULWXRHPFQDSCDG-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.37
Rot. Bonds5

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

4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 752648) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID752648
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC Name4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S
InChIInChI=1S/C13H14N4OS2/c1-2-6-17-11(14)10(20-13(17)19)12(18)16-8-9-4-3-5-15-7-9/h2-5,7H,1,6,8,14H2,(H,16,18)
InChIKeyULWXRHPFQDSCDG-UHFFFAOYSA-N
XLogP2.37
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 752648) is 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(N)c(C(=O)NCc2cccnc2)sc1=S.
What is the InChIKey of 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is ULWXRHPFQDSCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-2-6-17-11(14)10(20-13(17)19)12(18)16-8-9-4-3-5-15-7-9/h2-5,7H,1,6,8,14H2,(H,16,18).
What are the key properties of 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 306.42 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-prop-2-enyl-N-(pyridin-3-ylmethyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 752648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).