(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone

C13H19N3OS2 — CID 46287573

IUPAC(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone
SMILESC=CCn1c(N)c(C(=O)N2CCCCCC2)sc1=S
InChIInChI=1S/C13H19N3OS2/c1-2-7-16-11(14)10(19-13(16)18)12(17)15-8-5-3-4-6-9-15/h2H,1,3-9,14H2
InChIKeyGQQSCSZRNZFEIA-UHFFFAOYSA-N
MW297.45 g/mol
LogP3.06
Rot. Bonds3

About (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone

(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone (PubChem CID 46287573) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone
PubChem CID46287573
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone
SMILESC=CCn1c(N)c(C(=O)N2CCCCCC2)sc1=S
InChIInChI=1S/C13H19N3OS2/c1-2-7-16-11(14)10(19-13(16)18)12(17)15-8-5-3-4-6-9-15/h2H,1,3-9,14H2
InChIKeyGQQSCSZRNZFEIA-UHFFFAOYSA-N
XLogP3.06
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone?
The IUPAC name of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone (CID 46287573) is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone.
What is the SMILES notation for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone?
The canonical SMILES for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone is C=CCn1c(N)c(C(=O)N2CCCCCC2)sc1=S.
What is the InChIKey of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone?
The InChIKey is GQQSCSZRNZFEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-2-7-16-11(14)10(19-13(16)18)12(17)15-8-5-3-4-6-9-15/h2H,1,3-9,14H2.
What are the key properties of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone?
(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone has a molecular weight of 297.45 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(azepan-1-yl)methanone is sourced from PubChem (CID 46287573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).