(4-ethenylphenyl) carbamodithioate

C9H9NS2 — CID 87497849

IUPAC(4-ethenylphenyl) carbamodithioate
SMILESC=Cc1ccc(SC(N)=S)cc1
InChIInChI=1S/C9H9NS2/c1-2-7-3-5-8(6-4-7)12-9(10)11/h2-6H,1H2,(H2,10,11)
InChIKeyANCZJPCDTJYJCA-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.67
Rot. Bonds2

About (4-ethenylphenyl) carbamodithioate

(4-ethenylphenyl) carbamodithioate (PubChem CID 87497849) has the molecular formula C9H9NS2 and a molecular weight of 195.31 g/mol. Its IUPAC name is (4-ethenylphenyl) carbamodithioate.

Molecular Properties

Compound Name(4-ethenylphenyl) carbamodithioate
PubChem CID87497849
Molecular FormulaC9H9NS2
Molecular Weight195.31 g/mol
Exact Mass195.02
IUPAC Name(4-ethenylphenyl) carbamodithioate
SMILESC=Cc1ccc(SC(N)=S)cc1
InChIInChI=1S/C9H9NS2/c1-2-7-3-5-8(6-4-7)12-9(10)11/h2-6H,1H2,(H2,10,11)
InChIKeyANCZJPCDTJYJCA-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) carbamodithioate?
The IUPAC name of (4-ethenylphenyl) carbamodithioate (CID 87497849) is (4-ethenylphenyl) carbamodithioate.
What is the SMILES notation for (4-ethenylphenyl) carbamodithioate?
The canonical SMILES for (4-ethenylphenyl) carbamodithioate is C=Cc1ccc(SC(N)=S)cc1.
What is the InChIKey of (4-ethenylphenyl) carbamodithioate?
The InChIKey is ANCZJPCDTJYJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS2/c1-2-7-3-5-8(6-4-7)12-9(10)11/h2-6H,1H2,(H2,10,11).
What are the key properties of (4-ethenylphenyl) carbamodithioate?
(4-ethenylphenyl) carbamodithioate has a molecular weight of 195.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) carbamodithioate is sourced from PubChem (CID 87497849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).