S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate

C12H22N2O2S — CID 155458254

IUPACS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
SMILESC=CCNC(=O)NCCC(=O)SCCC(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16)
InChIKeyRIWXOQPBWNBAJV-UHFFFAOYSA-N
MW258.39 g/mol
LogP2.17
Rot. Bonds8

About S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate

S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate (PubChem CID 155458254) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate.

Molecular Properties

Compound NameS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
PubChem CID155458254
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameS-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
SMILESC=CCNC(=O)NCCC(=O)SCCC(C)C
InChIInChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16)
InChIKeyRIWXOQPBWNBAJV-UHFFFAOYSA-N
XLogP2.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The IUPAC name of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate (CID 155458254) is S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate.
What is the SMILES notation for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The canonical SMILES for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate is C=CCNC(=O)NCCC(=O)SCCC(C)C.
What is the InChIKey of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
The InChIKey is RIWXOQPBWNBAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-7-13-12(16)14-8-5-11(15)17-9-6-10(2)3/h4,10H,1,5-9H2,2-3H3,(H2,13,14,16).
What are the key properties of S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate?
S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate has a molecular weight of 258.39 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate is sourced from PubChem (CID 155458254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).