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

C11H12BrN3OS — CID 64622861

IUPAC5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESBrc1nnc(NCCCOc2ccccc2)s1
InChIInChI=1S/C11H12BrN3OS/c12-10-14-15-11(17-10)13-7-4-8-16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,15)
InChIKeyPUHZFQUJEFYYIV-UHFFFAOYSA-N
MW314.21 g/mol
LogP3.18
Rot. Bonds6

About 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine (PubChem CID 64622861) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
PubChem CID64622861
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
SMILESBrc1nnc(NCCCOc2ccccc2)s1
InChIInChI=1S/C11H12BrN3OS/c12-10-14-15-11(17-10)13-7-4-8-16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,15)
InChIKeyPUHZFQUJEFYYIV-UHFFFAOYSA-N
XLogP3.18
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-phenoxypropyl)-1,3-thiazol-2-amine
CID 79400626
3,5-dibromo-N-(3-phenoxypropyl)pyridin-2-amine
CID 113413693
6-methyl-N-(3-phenoxypropyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 47164504
N-(3-phenoxypropyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65276914
3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 62380767
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
5-iodo-N-(3-phenoxypropyl)pyrimidin-2-amine
CID 104839983
3-bromo-5-methyl-N-(2-phenoxyethyl)pyridin-2-amine
CID 105366850
N-[(4,5-dibromothiophen-2-yl)methyl]-3-phenoxypropan-1-amine
CID 102835423
3-methyl-N-(2-phenoxyethyl)-1,2,4-thiadiazol-5-amine
CID 65267869
(2S)-1-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-phenoxypropan-2-ol
CID 39972630
N-[3-(4-phenylphenoxy)propyl]-1,3-thiazol-2-amine;hydrochloride
CID 10315646

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine (CID 64622861) is 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine is Brc1nnc(NCCCOc2ccccc2)s1.
What is the InChIKey of 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PUHZFQUJEFYYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c12-10-14-15-11(17-10)13-7-4-8-16-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,15).
What are the key properties of 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 314.21 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 64622861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).