N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide

C10H18Br4N4S2 — CID 3086774

IUPACN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide
SMILESBr.Br.BrCC1CN=C(NCCNC2=NCC(CBr)S2)S1
InChIInChI=1S/C10H16Br2N4S2.2BrH/c11-3-7-5-15-9(17-7)13-1-2-14-10-16-6-8(4-12)18-10;;/h7-8H,1-6H2,(H,13,15)(H,14,16);2*1H
InChIKeyHINORRCNCGSHCQ-UHFFFAOYSA-N
MW578.03 g/mol
LogP3.05
Rot. Bonds5

About N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide

N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide (PubChem CID 3086774) has the molecular formula C10H18Br4N4S2 and a molecular weight of 578.03 g/mol. Its IUPAC name is N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide.

Molecular Properties

Compound NameN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide
PubChem CID3086774
Molecular FormulaC10H18Br4N4S2
Molecular Weight578.03 g/mol
Exact Mass573.77
IUPAC NameN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide
SMILESBr.Br.BrCC1CN=C(NCCNC2=NCC(CBr)S2)S1
InChIInChI=1S/C10H16Br2N4S2.2BrH/c11-3-7-5-15-9(17-7)13-1-2-14-10-16-6-8(4-12)18-10;;/h7-8H,1-6H2,(H,13,15)(H,14,16);2*1H
InChIKeyHINORRCNCGSHCQ-UHFFFAOYSA-N
XLogP3.05
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.03
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide?
The IUPAC name of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide (CID 3086774) is N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide.
What is the SMILES notation for N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide?
The canonical SMILES for N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide is Br.Br.BrCC1CN=C(NCCNC2=NCC(CBr)S2)S1.
What is the InChIKey of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide?
The InChIKey is HINORRCNCGSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N4S2.2BrH/c11-3-7-5-15-9(17-7)13-1-2-14-10-16-6-8(4-12)18-10;;/h7-8H,1-6H2,(H,13,15)(H,14,16);2*1H.
What are the key properties of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide?
N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide has a molecular weight of 578.03 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine;dihydrobromide is sourced from PubChem (CID 3086774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).