S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate

C10H18N2O3S — CID 20978413

IUPACS-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate
SMILESC=C(C(=O)SCC)C(C)(NC(N)=O)OCC
InChIInChI=1S/C10H18N2O3S/c1-5-15-10(4,12-9(11)14)7(3)8(13)16-6-2/h3,5-6H2,1-2,4H3,(H3,11,12,14)
InChIKeyMNPCVMKQIDIPLS-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.24
Rot. Bonds6

About S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate

S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate (PubChem CID 20978413) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate.

Molecular Properties

Compound NameS-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate
PubChem CID20978413
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC NameS-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate
SMILESC=C(C(=O)SCC)C(C)(NC(N)=O)OCC
InChIInChI=1S/C10H18N2O3S/c1-5-15-10(4,12-9(11)14)7(3)8(13)16-6-2/h3,5-6H2,1-2,4H3,(H3,11,12,14)
InChIKeyMNPCVMKQIDIPLS-UHFFFAOYSA-N
XLogP1.24
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate?
The IUPAC name of S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate (CID 20978413) is S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate.
What is the SMILES notation for S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate?
The canonical SMILES for S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate is C=C(C(=O)SCC)C(C)(NC(N)=O)OCC.
What is the InChIKey of S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate?
The InChIKey is MNPCVMKQIDIPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-5-15-10(4,12-9(11)14)7(3)8(13)16-6-2/h3,5-6H2,1-2,4H3,(H3,11,12,14).
What are the key properties of S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate?
S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate has a molecular weight of 246.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 3-(carbamoylamino)-3-ethoxy-2-methylidenebutanethioate is sourced from PubChem (CID 20978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).