tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate

C15H29NS — CID 123558721

IUPACtert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate
SMILESCC/C(=N\C=C/C(C)C(C)(C)C)SC(C)(C)C
InChIInChI=1S/C15H29NS/c1-9-13(17-15(6,7)8)16-11-10-12(2)14(3,4)5/h10-12H,9H2,1-8H3/b11-10-,16-13+
InChIKeyJXAMULHUWYLONQ-RXJLENPMSA-N
MW255.47 g/mol
LogP5.52
Rot. Bonds3

About tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate

tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate (PubChem CID 123558721) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate
PubChem CID123558721
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC Nametert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate
SMILESCC/C(=N\C=C/C(C)C(C)(C)C)SC(C)(C)C
InChIInChI=1S/C15H29NS/c1-9-13(17-15(6,7)8)16-11-10-12(2)14(3,4)5/h10-12H,9H2,1-8H3/b11-10-,16-13+
InChIKeyJXAMULHUWYLONQ-RXJLENPMSA-N
XLogP5.52
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-Butan-2-yl-6-methyl-6-propyl-1,3-thiazine
CID 91070409
2-Butan-2-yl-6,6-dimethyl-1,3-thiazine
CID 138527718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate?
The IUPAC name of tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate (CID 123558721) is tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate.
What is the SMILES notation for tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate?
The canonical SMILES for tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate is CC/C(=N\C=C/C(C)C(C)(C)C)SC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate?
The InChIKey is JXAMULHUWYLONQ-RXJLENPMSA-N. The full InChI is InChI=1S/C15H29NS/c1-9-13(17-15(6,7)8)16-11-10-12(2)14(3,4)5/h10-12H,9H2,1-8H3/b11-10-,16-13+.
What are the key properties of tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate?
tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate has a molecular weight of 255.47 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3,4,4-trimethylpent-1-enyl]propanimidothioate is sourced from PubChem (CID 123558721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).