ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate

C13H16N2O2S2 — CID 142937402

IUPACethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate
SMILESC=CS/C(N)=N\C(=O)c1cc(S)cc(OC(C)C)c1
InChIInChI=1S/C13H16N2O2S2/c1-4-19-13(14)15-12(16)9-5-10(17-8(2)3)7-11(18)6-9/h4-8,18H,1H2,2-3H3,(H2,14,15,16)
InChIKeyIZFIDCYXXQMLLU-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.09
Rot. Bonds4

About ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate

ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate (PubChem CID 142937402) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate.

Molecular Properties

Compound Nameethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate
PubChem CID142937402
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Nameethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate
SMILESC=CS/C(N)=N\C(=O)c1cc(S)cc(OC(C)C)c1
InChIInChI=1S/C13H16N2O2S2/c1-4-19-13(14)15-12(16)9-5-10(17-8(2)3)7-11(18)6-9/h4-8,18H,1H2,2-3H3,(H2,14,15,16)
InChIKeyIZFIDCYXXQMLLU-UHFFFAOYSA-N
XLogP3.09
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate?
The IUPAC name of ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate (CID 142937402) is ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate.
What is the SMILES notation for ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate?
The canonical SMILES for ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate is C=CS/C(N)=N\C(=O)c1cc(S)cc(OC(C)C)c1.
What is the InChIKey of ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate?
The InChIKey is IZFIDCYXXQMLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-4-19-13(14)15-12(16)9-5-10(17-8(2)3)7-11(18)6-9/h4-8,18H,1H2,2-3H3,(H2,14,15,16).
What are the key properties of ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate?
ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate has a molecular weight of 296.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl N'-(3-propan-2-yloxy-5-sulfanylbenzoyl)carbamimidothioate is sourced from PubChem (CID 142937402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).