O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate

C14H16N2O2S — CID 3001553

IUPACO-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate
SMILESC=CCOc1cc(NC(=S)OC(C)C)ccc1C#N
InChIInChI=1S/C14H16N2O2S/c1-4-7-17-13-8-12(6-5-11(13)9-15)16-14(19)18-10(2)3/h4-6,8,10H,1,7H2,2-3H3,(H,16,19)
InChIKeyGSFVJZVILJEWFI-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.24
Rot. Bonds5

About O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate

O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate (PubChem CID 3001553) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate
PubChem CID3001553
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC NameO-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate
SMILESC=CCOc1cc(NC(=S)OC(C)C)ccc1C#N
InChIInChI=1S/C14H16N2O2S/c1-4-7-17-13-8-12(6-5-11(13)9-15)16-14(19)18-10(2)3/h4-6,8,10H,1,7H2,2-3H3,(H,16,19)
InChIKeyGSFVJZVILJEWFI-UHFFFAOYSA-N
XLogP3.24
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate?
The IUPAC name of O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate (CID 3001553) is O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate.
What is the SMILES notation for O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate?
The canonical SMILES for O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate is C=CCOc1cc(NC(=S)OC(C)C)ccc1C#N.
What is the InChIKey of O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate?
The InChIKey is GSFVJZVILJEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-4-7-17-13-8-12(6-5-11(13)9-15)16-14(19)18-10(2)3/h4-6,8,10H,1,7H2,2-3H3,(H,16,19).
What are the key properties of O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate?
O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate has a molecular weight of 276.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl N-(4-cyano-3-prop-2-enoxyphenyl)carbamothioate is sourced from PubChem (CID 3001553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).