2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole

C12H19BrN2S — CID 106829272

IUPAC2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(C2(C)CCCCC2)s1
InChIInChI=1S/C12H19BrN2S/c1-3-9(13)10-14-15-11(16-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyPFLGAYVREBLTML-UHFFFAOYSA-N
MW303.27 g/mol
LogP4.61
Rot. Bonds3

About 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole

2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole (PubChem CID 106829272) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole
PubChem CID106829272
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole
SMILESCCC(Br)c1nnc(C2(C)CCCCC2)s1
InChIInChI=1S/C12H19BrN2S/c1-3-9(13)10-14-15-11(16-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyPFLGAYVREBLTML-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 54.61
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

2-(1-Bromopropyl)-5-[3-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazole
CID 81934514
2-(1-Bromopropyl)-5-(4,4-difluorocyclohexyl)-1,3,4-thiadiazole
CID 81934532
2-(1-Bromopropyl)-5-[4-(trifluoromethyl)cyclohexyl]-1,3,4-thiadiazole
CID 81934554
2-Methyl-5-(4-methylheptan-4-yl)-1,3,4-thiadiazole
CID 143722668
2-[[1-(Bromomethyl)cyclohexyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 65002059
2-(2-Bromo-3,3-dimethylbutyl)-5-methyl-1,3,4-thiadiazole
CID 65208849
2-(1-Bromopropyl)-5-(2,2-dimethylpropyl)-1,3,4-thiadiazole
CID 65694245
2-(1-Bromopropyl)-5-(cyclohexylmethyl)-1,3,4-thiadiazole
CID 65694249
2-(1-Bromopropyl)-5-cycloheptyl-1,3,4-thiadiazole
CID 65694458
2-(1-Bromopropyl)-5-cyclohexyl-1,3,4-thiadiazole
CID 65694467
2-(1-Bromopropyl)-5-heptan-3-yl-1,3,4-thiadiazole
CID 65694871
2-(1-Bromopropyl)-5-(2-cyclopentylethyl)-1,3,4-thiadiazole
CID 65694875

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole (CID 106829272) is 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole is CCC(Br)c1nnc(C2(C)CCCCC2)s1.
What is the InChIKey of 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole?
The InChIKey is PFLGAYVREBLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-3-9(13)10-14-15-11(16-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole?
2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole has a molecular weight of 303.27 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(1-methylcyclohexyl)-1,3,4-thiadiazole is sourced from PubChem (CID 106829272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).