3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine

C7H11BrN2S — CID 112644435

IUPAC3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
SMILESBrCCCNCc1cncs1
InChIInChI=1S/C7H11BrN2S/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2
InChIKeyCSRXAXVAVBXPCP-UHFFFAOYSA-N
MW235.15 g/mol
LogP2.02
Rot. Bonds5

About 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine

3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine (PubChem CID 112644435) has the molecular formula C7H11BrN2S and a molecular weight of 235.15 g/mol. Its IUPAC name is 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
PubChem CID112644435
Molecular FormulaC7H11BrN2S
Molecular Weight235.15 g/mol
Exact Mass233.98
IUPAC Name3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
SMILESBrCCCNCc1cncs1
InChIInChI=1S/C7H11BrN2S/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2
InChIKeyCSRXAXVAVBXPCP-UHFFFAOYSA-N
XLogP2.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(1,3-thiazol-5-ylmethyl)propane-1,3-diamine
CID 62759074
N-(1,3-thiazol-5-ylmethyl)heptan-1-amine
CID 115732008
N-(1,3-thiazol-5-ylmethyl)hex-5-yn-1-amine
CID 115732795
3-propan-2-yloxy-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
CID 62758491
N',N'-dimethyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 62758290
N'-ethyl-N'-propyl-N-(1,3-thiazol-5-ylmethyl)ethane-1,2-diamine
CID 115732705
2-ethoxy-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 62759622
N-(1,3-thiazol-5-ylmethyl)-2-thiophen-2-ylethanamine
CID 62759033
2-cyclobutyl-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732773
tert-butyl N-[3-(1,3-thiazol-5-ylmethylamino)propyl]carbamate
CID 115732318
1-(4-bromophenyl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 62760159
N-(1,3-thiazol-5-ylmethyl)hydroxylamine
CID 82687431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The IUPAC name of 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine (CID 112644435) is 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The canonical SMILES for 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine is BrCCCNCc1cncs1.
What is the InChIKey of 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
The InChIKey is CSRXAXVAVBXPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2S/c8-2-1-3-9-4-7-5-10-6-11-7/h5-6,9H,1-4H2.
What are the key properties of 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine?
3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine has a molecular weight of 235.15 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,3-thiazol-5-ylmethyl)propan-1-amine is sourced from PubChem (CID 112644435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).