5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide

C13H32BrN5S2 — CID 173460298

IUPAC5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide
SMILESBr.CCN(CC)CCCN(C1NC(N(C)C)SS1)N(C)C
InChIInChI=1S/C13H31N5S2.BrH/c1-7-17(8-2)10-9-11-18(16(5)6)13-14-12(15(3)4)19-20-13;/h12-14H,7-11H2,1-6H3;1H
InChIKeyCZKMGVPTXRIFJS-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.19
Rot. Bonds9

About 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide

5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide (PubChem CID 173460298) has the molecular formula C13H32BrN5S2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide.

Molecular Properties

Compound Name5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide
PubChem CID173460298
Molecular FormulaC13H32BrN5S2
Molecular Weight402.47 g/mol
Exact Mass401.13
IUPAC Name5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide
SMILESBr.CCN(CC)CCCN(C1NC(N(C)C)SS1)N(C)C
InChIInChI=1S/C13H31N5S2.BrH/c1-7-17(8-2)10-9-11-18(16(5)6)13-14-12(15(3)4)19-20-13;/h12-14H,7-11H2,1-6H3;1H
InChIKeyCZKMGVPTXRIFJS-UHFFFAOYSA-N
XLogP2.19
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide?
The IUPAC name of 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide (CID 173460298) is 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide.
What is the SMILES notation for 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide?
The canonical SMILES for 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide is Br.CCN(CC)CCCN(C1NC(N(C)C)SS1)N(C)C.
What is the InChIKey of 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide?
The InChIKey is CZKMGVPTXRIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H31N5S2.BrH/c1-7-17(8-2)10-9-11-18(16(5)6)13-14-12(15(3)4)19-20-13;/h12-14H,7-11H2,1-6H3;1H.
What are the key properties of 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide?
5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide has a molecular weight of 402.47 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(diethylamino)propyl-(dimethylamino)amino]-N,N-dimethyl-1,2,4-dithiazolidin-3-amine;hydrobromide is sourced from PubChem (CID 173460298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).