4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine

C12H13BrN2OS — CID 79400626

IUPAC4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
SMILESBrc1csc(NCCCOc2ccccc2)n1
InChIInChI=1S/C12H13BrN2OS/c13-11-9-17-12(15-11)14-7-4-8-16-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)
InChIKeyYFZYGIIBJMWUTH-UHFFFAOYSA-N
MW313.22 g/mol
LogP3.79
Rot. Bonds6

About 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine

4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine (PubChem CID 79400626) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
PubChem CID79400626
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
SMILESBrc1csc(NCCCOc2ccccc2)n1
InChIInChI=1S/C12H13BrN2OS/c13-11-9-17-12(15-11)14-7-4-8-16-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15)
InChIKeyYFZYGIIBJMWUTH-UHFFFAOYSA-N
XLogP3.79
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861
4-bromo-N-[3-(cyclopropylmethoxy)propyl]-1,3-thiazol-2-amine
CID 104696672
N-(3-phenoxypropyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276914
6-methyl-N-(3-phenoxypropyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 47164504
N-[3-(4-phenylphenoxy)propyl]-1,3-thiazol-2-amine;hydrochloride
CID 10315646
3-methyl-N-(2-phenoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267869
4-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-(2-phenoxyethyl)-1,3-thiazol-2-amine
CID 128963219
4-bromo-N-(2-but-3-enoxyethyl)-1,3-thiazol-2-amine
CID 106405047
3,5-dibromo-N-(3-phenoxypropyl)pyridin-2-amine
CID 113413693
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
5-iodo-N-(3-phenoxypropyl)pyrimidin-2-amine
CID 104839983
2-[2-[2-(3-methoxyphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155763

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine (CID 79400626) is 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine is Brc1csc(NCCCOc2ccccc2)n1.
What is the InChIKey of 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine?
The InChIKey is YFZYGIIBJMWUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-11-9-17-12(15-11)14-7-4-8-16-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,14,15).
What are the key properties of 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine?
4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine has a molecular weight of 313.22 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 79400626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).