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

C12H19N4OS2+ — CID 4526059

IUPAC(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC=CCn1c(N)c(C(=O)N2CC[NH+](C)CC2)sc1=S
InChIInChI=1S/C12H18N4OS2/c1-3-4-16-10(13)9(19-12(16)18)11(17)15-7-5-14(2)6-8-15/h3H,1,4-8,13H2,2H3/p+1
InChIKeyNJNYCORKGJMPCH-UHFFFAOYSA-O
MW299.45 g/mol
LogP0.02
Rot. Bonds3

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

(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone (PubChem CID 4526059) has the molecular formula C12H19N4OS2+ and a molecular weight of 299.45 g/mol. Its IUPAC name is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
PubChem CID4526059
Molecular FormulaC12H19N4OS2+
Molecular Weight299.45 g/mol
Exact Mass299.10
IUPAC Name(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone
SMILESC=CCn1c(N)c(C(=O)N2CC[NH+](C)CC2)sc1=S
InChIInChI=1S/C12H18N4OS2/c1-3-4-16-10(13)9(19-12(16)18)11(17)15-7-5-14(2)6-8-15/h3H,1,4-8,13H2,2H3/p+1
InChIKeyNJNYCORKGJMPCH-UHFFFAOYSA-O
XLogP0.02
TPSA55.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.45
LogP ≤ 50.02
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-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone (CID 4526059) is (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone is C=CCn1c(N)c(C(=O)N2CC[NH+](C)CC2)sc1=S.
What is the InChIKey of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
The InChIKey is NJNYCORKGJMPCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4OS2/c1-3-4-16-10(13)9(19-12(16)18)11(17)15-7-5-14(2)6-8-15/h3H,1,4-8,13H2,2H3/p+1.
What are the key properties of (4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone?
(4-amino-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-4-ium-1-yl)methanone has a molecular weight of 299.45 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 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)-(4-methylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 4526059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).