prop-2-enyl N-(1-phenylethyl)carbamodithioate

C12H15NS2 — CID 3032780

IUPACprop-2-enyl N-(1-phenylethyl)carbamodithioate
SMILESC=CCSC(=S)NC(C)c1ccccc1
InChIInChI=1S/C12H15NS2/c1-3-9-15-12(14)13-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,13,14)
InChIKeyKQYRTTOYEHEKCD-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.54
Rot. Bonds4

About prop-2-enyl N-(1-phenylethyl)carbamodithioate

prop-2-enyl N-(1-phenylethyl)carbamodithioate (PubChem CID 3032780) has the molecular formula C12H15NS2 and a molecular weight of 237.39 g/mol. Its IUPAC name is prop-2-enyl N-(1-phenylethyl)carbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-(1-phenylethyl)carbamodithioate
PubChem CID3032780
Molecular FormulaC12H15NS2
Molecular Weight237.39 g/mol
Exact Mass237.06
IUPAC Nameprop-2-enyl N-(1-phenylethyl)carbamodithioate
SMILESC=CCSC(=S)NC(C)c1ccccc1
InChIInChI=1S/C12H15NS2/c1-3-9-15-12(14)13-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,13,14)
InChIKeyKQYRTTOYEHEKCD-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 prop-2-enyl N-(1-phenylethyl)carbamodithioate?
The IUPAC name of prop-2-enyl N-(1-phenylethyl)carbamodithioate (CID 3032780) is prop-2-enyl N-(1-phenylethyl)carbamodithioate.
What is the SMILES notation for prop-2-enyl N-(1-phenylethyl)carbamodithioate?
The canonical SMILES for prop-2-enyl N-(1-phenylethyl)carbamodithioate is C=CCSC(=S)NC(C)c1ccccc1.
What is the InChIKey of prop-2-enyl N-(1-phenylethyl)carbamodithioate?
The InChIKey is KQYRTTOYEHEKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS2/c1-3-9-15-12(14)13-10(2)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3,(H,13,14).
What are the key properties of prop-2-enyl N-(1-phenylethyl)carbamodithioate?
prop-2-enyl N-(1-phenylethyl)carbamodithioate has a molecular weight of 237.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-(1-phenylethyl)carbamodithioate is sourced from PubChem (CID 3032780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).