phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate

C14H11ClN2OS2 — CID 3052879

IUPACphenacyl N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESO=C(CSC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H11ClN2OS2/c15-11-6-7-13(16-8-11)17-14(19)20-9-12(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,19)
InChIKeyQSVDRCBSOGBWHY-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.05
Rot. Bonds4

About phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate

phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate (PubChem CID 3052879) has the molecular formula C14H11ClN2OS2 and a molecular weight of 322.84 g/mol. Its IUPAC name is phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate.

Molecular Properties

Compound Namephenacyl N-(5-chloro-2-pyridinyl)carbamodithioate
PubChem CID3052879
Molecular FormulaC14H11ClN2OS2
Molecular Weight322.84 g/mol
Exact Mass322.00
IUPAC Namephenacyl N-(5-chloro-2-pyridinyl)carbamodithioate
SMILESO=C(CSC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H11ClN2OS2/c15-11-6-7-13(16-8-11)17-14(19)20-9-12(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,19)
InChIKeyQSVDRCBSOGBWHY-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate?
The IUPAC name of phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate (CID 3052879) is phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate.
What is the SMILES notation for phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate?
The canonical SMILES for phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate is O=C(CSC(=S)Nc1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate?
The InChIKey is QSVDRCBSOGBWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS2/c15-11-6-7-13(16-8-11)17-14(19)20-9-12(18)10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17,19).
What are the key properties of phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate?
phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate has a molecular weight of 322.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl N-(5-chloro-2-pyridinyl)carbamodithioate is sourced from PubChem (CID 3052879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).