3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine

C12H24N4S2 — CID 54225744

IUPAC3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine
SMILESCCC(C)C1CN(C2N=C(N(C)C)SS2)CCN1
InChIInChI=1S/C12H24N4S2/c1-5-9(2)10-8-16(7-6-13-10)12-14-11(15(3)4)17-18-12/h9-10,12-13H,5-8H2,1-4H3
InChIKeyQFSQRDINEAXJAD-UHFFFAOYSA-N
MW288.49 g/mol
LogP1.90
Rot. Bonds3

About 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine

3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine (PubChem CID 54225744) has the molecular formula C12H24N4S2 and a molecular weight of 288.49 g/mol. Its IUPAC name is 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine.

Molecular Properties

Compound Name3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine
PubChem CID54225744
Molecular FormulaC12H24N4S2
Molecular Weight288.49 g/mol
Exact Mass288.14
IUPAC Name3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine
SMILESCCC(C)C1CN(C2N=C(N(C)C)SS2)CCN1
InChIInChI=1S/C12H24N4S2/c1-5-9(2)10-8-16(7-6-13-10)12-14-11(15(3)4)17-18-12/h9-10,12-13H,5-8H2,1-4H3
InChIKeyQFSQRDINEAXJAD-UHFFFAOYSA-N
XLogP1.90
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine?
The IUPAC name of 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine (CID 54225744) is 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine.
What is the SMILES notation for 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine?
The canonical SMILES for 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine is CCC(C)C1CN(C2N=C(N(C)C)SS2)CCN1.
What is the InChIKey of 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine?
The InChIKey is QFSQRDINEAXJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4S2/c1-5-9(2)10-8-16(7-6-13-10)12-14-11(15(3)4)17-18-12/h9-10,12-13H,5-8H2,1-4H3.
What are the key properties of 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine?
3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine has a molecular weight of 288.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-ylpiperazin-1-yl)-N,N-dimethyl-3H-1,2,4-dithiazol-5-amine is sourced from PubChem (CID 54225744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).