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

C6H12BrN3S — CID 26974724

IUPACN'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNCCNC1=NC[C@@H](CBr)S1
InChIInChI=1S/C6H12BrN3S/c7-3-5-4-10-6(11-5)9-2-1-8/h5H,1-4,8H2,(H,9,10)/t5-/m1/s1
InChIKeyNVQVEXCIFCALJM-RXMQYKEDSA-N
MW238.15 g/mol
LogP0.40
Rot. Bonds3

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

N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine (PubChem CID 26974724) has the molecular formula C6H12BrN3S and a molecular weight of 238.15 g/mol. Its IUPAC name is N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
PubChem CID26974724
Molecular FormulaC6H12BrN3S
Molecular Weight238.15 g/mol
Exact Mass236.99
IUPAC NameN'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine
SMILESNCCNC1=NC[C@@H](CBr)S1
InChIInChI=1S/C6H12BrN3S/c7-3-5-4-10-6(11-5)9-2-1-8/h5H,1-4,8H2,(H,9,10)/t5-/m1/s1
InChIKeyNVQVEXCIFCALJM-RXMQYKEDSA-N
XLogP0.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.15
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine (CID 26974724) is N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine is NCCNC1=NC[C@@H](CBr)S1.
What is the InChIKey of N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
The InChIKey is NVQVEXCIFCALJM-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12BrN3S/c7-3-5-4-10-6(11-5)9-2-1-8/h5H,1-4,8H2,(H,9,10)/t5-/m1/s1.
What are the key properties of N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine?
N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine has a molecular weight of 238.15 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5S)-5-(bromomethyl)-4,5-dihydro-1,3-thiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 26974724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).