prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate

C11H22N2S — CID 146336498

IUPACprop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate
SMILESC=CCS/C(=N\CC)NC(C)C(C)C
InChIInChI=1S/C11H22N2S/c1-6-8-14-11(12-7-2)13-10(5)9(3)4/h6,9-10H,1,7-8H2,2-5H3,(H,12,13)
InChIKeyTTWPFUTUYLZNJN-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.92
Rot. Bonds5

About prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate

prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate (PubChem CID 146336498) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate.

Molecular Properties

Compound Nameprop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate
PubChem CID146336498
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Nameprop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate
SMILESC=CCS/C(=N\CC)NC(C)C(C)C
InChIInChI=1S/C11H22N2S/c1-6-8-14-11(12-7-2)13-10(5)9(3)4/h6,9-10H,1,7-8H2,2-5H3,(H,12,13)
InChIKeyTTWPFUTUYLZNJN-UHFFFAOYSA-N
XLogP2.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate?
The IUPAC name of prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate (CID 146336498) is prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate.
What is the SMILES notation for prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate?
The canonical SMILES for prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate is C=CCS/C(=N\CC)NC(C)C(C)C.
What is the InChIKey of prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate?
The InChIKey is TTWPFUTUYLZNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-6-8-14-11(12-7-2)13-10(5)9(3)4/h6,9-10H,1,7-8H2,2-5H3,(H,12,13).
What are the key properties of prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate?
prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate has a molecular weight of 214.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-ethyl-N-(3-methylbutan-2-yl)carbamimidothioate is sourced from PubChem (CID 146336498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).