5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine

C12H14BrN3OS — CID 80607857

IUPAC5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccccc2Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-2-7-14-12-16-15-11(18-12)8-17-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,16)
InChIKeyQKBVHYHSIYVSOM-UHFFFAOYSA-N
MW328.24 g/mol
LogP3.70
Rot. Bonds6

About 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine

5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 80607857) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID80607857
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(COc2ccccc2Br)s1
InChIInChI=1S/C12H14BrN3OS/c1-2-7-14-12-16-15-11(18-12)8-17-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,16)
InChIKeyQKBVHYHSIYVSOM-UHFFFAOYSA-N
XLogP3.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2,3-difluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614729
5-[(2-chloro-4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80614131
N-propyl-5-(quinolin-5-yloxymethyl)-1,3,4-thiadiazol-2-amine
CID 103045654
5-[(2-bromo-4-chlorophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80608490
5-[(4-methylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607851
N-propyl-5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-amine
CID 80613826
5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80610433
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
5-[(3-bromo-5-fluorophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 81326540
3-methoxy-4-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methoxy]benzonitrile
CID 80610430
N-propyl-5-(thiophen-2-ylmethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80614537
5-(propan-2-yloxymethyl)-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607854

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 80607857) is 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(COc2ccccc2Br)s1.
What is the InChIKey of 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is QKBVHYHSIYVSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-2-7-14-12-16-15-11(18-12)8-17-10-6-4-3-5-9(10)13/h3-6H,2,7-8H2,1H3,(H,14,16).
What are the key properties of 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 328.24 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenoxy)methyl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80607857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).