2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate

C17H22ClNOS2 — CID 138373883

IUPAC2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate
SMILESC=C(CSC(=S)N(CCC)CCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS2/c1-4-10-19(11-5-2)17(21)22-12-13(3)16(20)14-6-8-15(18)9-7-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyRALUMTWJZCXXLQ-UHFFFAOYSA-N
MW355.96 g/mol
LogP5.22
Rot. Bonds8

About 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate

2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate (PubChem CID 138373883) has the molecular formula C17H22ClNOS2 and a molecular weight of 355.96 g/mol. Its IUPAC name is 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate.

Molecular Properties

Compound Name2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate
PubChem CID138373883
Molecular FormulaC17H22ClNOS2
Molecular Weight355.96 g/mol
Exact Mass355.08
IUPAC Name2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate
SMILESC=C(CSC(=S)N(CCC)CCC)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNOS2/c1-4-10-19(11-5-2)17(21)22-12-13(3)16(20)14-6-8-15(18)9-7-14/h6-9H,3-5,10-12H2,1-2H3
InChIKeyRALUMTWJZCXXLQ-UHFFFAOYSA-N
XLogP5.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.96
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate?
The IUPAC name of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate (CID 138373883) is 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate.
What is the SMILES notation for 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate?
The canonical SMILES for 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate is C=C(CSC(=S)N(CCC)CCC)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate?
The InChIKey is RALUMTWJZCXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS2/c1-4-10-19(11-5-2)17(21)22-12-13(3)16(20)14-6-8-15(18)9-7-14/h6-9H,3-5,10-12H2,1-2H3.
What are the key properties of 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate?
2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate has a molecular weight of 355.96 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzoyl)prop-2-enyl N,N-dipropylcarbamodithioate is sourced from PubChem (CID 138373883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).