2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

C12H21N3OS — CID 114470615

IUPAC2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESC=C(C)CCOc1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C12H21N3OS/c1-9(2)6-7-16-11-15-14-10(17-11)8-13-12(3,4)5/h13H,1,6-8H2,2-5H3
InChIKeyBOFLRWCKEIVTLV-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.77
Rot. Bonds6

About 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine

2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 114470615) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID114470615
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESC=C(C)CCOc1nnc(CNC(C)(C)C)s1
InChIInChI=1S/C12H21N3OS/c1-9(2)6-7-16-11-15-14-10(17-11)8-13-12(3,4)5/h13H,1,6-8H2,2-5H3
InChIKeyBOFLRWCKEIVTLV-UHFFFAOYSA-N
XLogP2.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine with MolForge

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Related Compounds

[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methanol
CID 114470392
N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 78974931
N-[[5-(2-ethoxyethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624275
N-[[5-(3-methoxy-3-methylbutoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 106667586
2-methyl-N-[[5-(3-pyridin-4-ylpropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623770
2-methyl-N-[[5-(2-piperidin-1-ylethoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80619924
2-methyl-N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471605
2-methyl-N-[[2-methyl-6-(3-methylbut-3-enoxy)-3-pyridinyl]methyl]propan-2-amine
CID 114470537
N-[[5-(2-cyclopropylethoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 106205491
2-methyl-N-[[3-methyl-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471737
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 114470615) is 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is C=C(C)CCOc1nnc(CNC(C)(C)C)s1.
What is the InChIKey of 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is BOFLRWCKEIVTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)6-7-16-11-15-14-10(17-11)8-13-12(3,4)5/h13H,1,6-8H2,2-5H3.
What are the key properties of 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 255.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[5-(3-methylbut-3-enoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 114470615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).