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

C10H16Br2N4S2 — CID 3086775

IUPACN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESBrCC1CN=C(NCCNC2=NCC(CBr)S2)S1
InChIInChI=1S/C10H16Br2N4S2/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)
InChIKeyAVTZRNUMOWZLRG-UHFFFAOYSA-N
MW416.21 g/mol
LogP1.90
Rot. Bonds5

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

N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine (PubChem CID 3086775) has the molecular formula C10H16Br2N4S2 and a molecular weight of 416.21 g/mol. Its IUPAC name is N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
PubChem CID3086775
Molecular FormulaC10H16Br2N4S2
Molecular Weight416.21 g/mol
Exact Mass413.92
IUPAC NameN,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESBrCC1CN=C(NCCNC2=NCC(CBr)S2)S1
InChIInChI=1S/C10H16Br2N4S2/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)
InChIKeyAVTZRNUMOWZLRG-UHFFFAOYSA-N
XLogP1.90
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.21
LogP ≤ 51.90
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?
The IUPAC name of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine (CID 3086775) is N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine is 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?
The InChIKey is AVTZRNUMOWZLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16Br2N4S2/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).
What are the key properties of N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
N,N'-bis[5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine has a molecular weight of 416.21 g/mol, XLogP of 1.90, 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 is sourced from PubChem (CID 3086775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).