5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole

C9H12BrNS2 — CID 82436694

IUPAC5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole
SMILESCSCc1nc(C2CC2)c(CBr)s1
InChIInChI=1S/C9H12BrNS2/c1-12-5-8-11-9(6-2-3-6)7(4-10)13-8/h6H,2-5H2,1H3
InChIKeySLRFAFVDMXPONQ-UHFFFAOYSA-N
MW278.24 g/mol
LogP3.78
Rot. Bonds4

About 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole

5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole (PubChem CID 82436694) has the molecular formula C9H12BrNS2 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole
PubChem CID82436694
Molecular FormulaC9H12BrNS2
Molecular Weight278.24 g/mol
Exact Mass276.96
IUPAC Name5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole
SMILESCSCc1nc(C2CC2)c(CBr)s1
InChIInChI=1S/C9H12BrNS2/c1-12-5-8-11-9(6-2-3-6)7(4-10)13-8/h6H,2-5H2,1H3
InChIKeySLRFAFVDMXPONQ-UHFFFAOYSA-N
XLogP3.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazole
CID 82436791
1-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
CID 82437535
2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
CID 82437750
N-[[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82436687
5-(bromomethyl)-2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole
CID 82434358
5-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 82436705
5-(bromomethyl)-4-cyclopropyl-2-pentan-3-yl-1,3-thiazole
CID 82437074
[2-(butan-2-ylsulfanylmethyl)-4-cyclopropyl-1,3-thiazol-5-yl]methanamine
CID 114361967
3-[4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazol-5-yl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 82436703
1-[2-(cyclopentylsulfanylmethyl)-4-cyclopropyl-1,3-thiazol-5-yl]-N-methylmethanamine
CID 114367056
(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)methanamine
CID 82435899
N-[[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 114367975

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole?
The IUPAC name of 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole (CID 82436694) is 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole.
What is the SMILES notation for 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole?
The canonical SMILES for 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole is CSCc1nc(C2CC2)c(CBr)s1.
What is the InChIKey of 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole?
The InChIKey is SLRFAFVDMXPONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNS2/c1-12-5-8-11-9(6-2-3-6)7(4-10)13-8/h6H,2-5H2,1H3.
What are the key properties of 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole?
5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole has a molecular weight of 278.24 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole is sourced from PubChem (CID 82436694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).