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

C9H13N3OS2 — CID 752645

IUPAC4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCC)sc1=S
InChIInChI=1S/C9H13N3OS2/c1-3-5-12-7(10)6(15-9(12)14)8(13)11-4-2/h3H,1,4-5,10H2,2H3,(H,11,13)
InChIKeyZYSOTOGHZLJIGB-UHFFFAOYSA-N
MW243.36 g/mol
LogP1.80
Rot. Bonds4

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

4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 752645) has the molecular formula C9H13N3OS2 and a molecular weight of 243.36 g/mol. Its IUPAC name is 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID752645
Molecular FormulaC9H13N3OS2
Molecular Weight243.36 g/mol
Exact Mass243.05
IUPAC Name4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESC=CCn1c(N)c(C(=O)NCC)sc1=S
InChIInChI=1S/C9H13N3OS2/c1-3-5-12-7(10)6(15-9(12)14)8(13)11-4-2/h3H,1,4-5,10H2,2H3,(H,11,13)
InChIKeyZYSOTOGHZLJIGB-UHFFFAOYSA-N
XLogP1.80
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.36
LogP ≤ 51.80
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-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 752645) is 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is C=CCn1c(N)c(C(=O)NCC)sc1=S.
What is the InChIKey of 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is ZYSOTOGHZLJIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS2/c1-3-5-12-7(10)6(15-9(12)14)8(13)11-4-2/h3H,1,4-5,10H2,2H3,(H,11,13).
What are the key properties of 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 243.36 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-ethyl-3-prop-2-enyl-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 752645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).