5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine

C17H23N3OS — CID 135222311

IUPAC5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine
SMILESC=CCc1cccc(COCCCCC2=NN=C(N)SC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-6-14-7-5-8-15(11-14)12-21-10-4-3-9-16-13-22-17(18)20-19-16/h2,5,7-8,11H,1,3-4,6,9-10,12-13H2,(H2,18,20)
InChIKeySYVRDXSEEHZYPS-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.52
Rot. Bonds9

About 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine

5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine (PubChem CID 135222311) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine.

Molecular Properties

Compound Name5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine
PubChem CID135222311
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine
SMILESC=CCc1cccc(COCCCCC2=NN=C(N)SC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-6-14-7-5-8-15(11-14)12-21-10-4-3-9-16-13-22-17(18)20-19-16/h2,5,7-8,11H,1,3-4,6,9-10,12-13H2,(H2,18,20)
InChIKeySYVRDXSEEHZYPS-UHFFFAOYSA-N
XLogP3.52
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethoxymethyl)-3-prop-2-enylbenzene
CID 165448136
1-butyl-3-prop-2-enylbenzene
CID 140596641
N-[[3-(pent-4-enoxymethyl)phenyl]methyl]ethanamine
CID 79112977
1-iodo-3-[10-[(3-iodophenyl)methoxy]decoxymethyl]benzene
CID 101169604
chloro-[3-[[3-[3-[chloro(dimethyl)silyl]propoxymethyl]phenyl]methoxy]propyl]-dimethylsilane
CID 90027286
1-ethenyl-3-[2-[2-[(3-ethenylphenyl)methoxy]ethoxymethoxy]ethoxymethyl]benzene
CID 159641511
4-(4-phenylbutoxymethyl)aniline
CID 114332885
3-[(3-ethenylphenyl)methoxy]propyl-diethoxy-methylsilane
CID 139617910
1-(2-bromoethyl)-3-(3-phenylmethoxypropoxymethyl)benzene
CID 69436403
ethane;3-[(3-ethylphenyl)methoxy]propan-1-amine
CID 142365545
ethane;6-[4-[(2-methylphenyl)methoxy]butyl]-4,5-dihydropyridazin-3-amine
CID 145231600
1,3-bis(2-iodoethoxymethyl)benzene
CID 139952966

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine?
The IUPAC name of 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine (CID 135222311) is 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine.
What is the SMILES notation for 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine?
The canonical SMILES for 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine is C=CCc1cccc(COCCCCC2=NN=C(N)SC2)c1.
What is the InChIKey of 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine?
The InChIKey is SYVRDXSEEHZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-6-14-7-5-8-15(11-14)12-21-10-4-3-9-16-13-22-17(18)20-19-16/h2,5,7-8,11H,1,3-4,6,9-10,12-13H2,(H2,18,20).
What are the key properties of 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine?
5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine has a molecular weight of 317.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-prop-2-enylphenyl)methoxy]butyl]-6H-1,3,4-thiadiazin-2-amine is sourced from PubChem (CID 135222311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).