4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

C8H11N3OS2 — CID 7175946

IUPAC4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NC)sc1=S
InChIInChI=1S/C8H11N3OS2/c1-3-4-11-6(9)5(7(12)10-2)14-8(11)13/h3H,1,4,9H2,2H3,(H,10,12)
InChIKeyYSLSQDCIDUMWDD-UHFFFAOYSA-N
MW229.33 g/mol
LogP1.41
Rot. Bonds3

About 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 7175946) has the molecular formula C8H11N3OS2 and a molecular weight of 229.33 g/mol. Its IUPAC name is 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID7175946
Molecular FormulaC8H11N3OS2
Molecular Weight229.33 g/mol
Exact Mass229.03
IUPAC Name4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NC)sc1=S
InChIInChI=1S/C8H11N3OS2/c1-3-4-11-6(9)5(7(12)10-2)14-8(11)13/h3H,1,4,9H2,2H3,(H,10,12)
InChIKeyYSLSQDCIDUMWDD-UHFFFAOYSA-N
XLogP1.41
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 7175946) is 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(N)c(C(=O)NC)sc1=S.
What is the InChIKey of 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is YSLSQDCIDUMWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS2/c1-3-4-11-6(9)5(7(12)10-2)14-8(11)13/h3H,1,4,9H2,2H3,(H,10,12).
What are the key properties of 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 229.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 7175946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).