3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine

C12H15N3OS — CID 62380767

IUPAC3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCc2csnn2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-5-12(6-3-1)16-8-4-7-13-9-11-10-17-15-14-11/h1-3,5-6,10,13H,4,7-9H2
InChIKeyVTOVVUQFQBDZOE-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.10
Rot. Bonds7

About 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine

3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine (PubChem CID 62380767) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
PubChem CID62380767
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
SMILESc1ccc(OCCCNCc2csnn2)cc1
InChIInChI=1S/C12H15N3OS/c1-2-5-12(6-3-1)16-8-4-7-13-9-11-10-17-15-14-11/h1-3,5-6,10,13H,4,7-9H2
InChIKeyVTOVVUQFQBDZOE-UHFFFAOYSA-N
XLogP2.10
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.10
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

3-methoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43664030
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[(5-methyl-2-pyridinyl)methyl]-3-phenoxypropan-1-amine
CID 80708453
2-butoxy-N-(thiadiazol-4-ylmethyl)ethanamine
CID 61169519
6-[(3-phenoxypropylamino)methyl]pyridine-2-carboxylic acid
CID 106904670
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
6-[(2-phenoxyethylamino)methyl]pyridin-3-ol
CID 79783259
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861
N-(2,2-difluoroethyl)-3-phenoxypropan-1-amine
CID 62380605
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-phenoxypropan-1-amine
CID 60975960

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine (CID 62380767) is 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine is c1ccc(OCCCNCc2csnn2)cc1.
What is the InChIKey of 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine?
The InChIKey is VTOVVUQFQBDZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-5-12(6-3-1)16-8-4-7-13-9-11-10-17-15-14-11/h1-3,5-6,10,13H,4,7-9H2.
What are the key properties of 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine?
3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine has a molecular weight of 249.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-(thiadiazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 62380767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).