S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate

C13H19ClNO2PS2 — CID 21321246

IUPACS-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate
SMILESCCOP(C)(=S)SC(=O)N(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H19ClNO2PS2/c1-5-17-18(4,19)20-13(16)15(10(2)3)12-8-6-11(14)7-9-12/h6-10H,5H2,1-4H3
InChIKeyUDDSNPZLJWYZJT-UHFFFAOYSA-N
MW351.86 g/mol
LogP5.38
Rot. Bonds5

About S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate

S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate (PubChem CID 21321246) has the molecular formula C13H19ClNO2PS2 and a molecular weight of 351.86 g/mol. Its IUPAC name is S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameS-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate
PubChem CID21321246
Molecular FormulaC13H19ClNO2PS2
Molecular Weight351.86 g/mol
Exact Mass351.03
IUPAC NameS-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate
SMILESCCOP(C)(=S)SC(=O)N(c1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C13H19ClNO2PS2/c1-5-17-18(4,19)20-13(16)15(10(2)3)12-8-6-11(14)7-9-12/h6-10H,5H2,1-4H3
InChIKeyUDDSNPZLJWYZJT-UHFFFAOYSA-N
XLogP5.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.86
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate?
The IUPAC name of S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate (CID 21321246) is S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate.
What is the SMILES notation for S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate?
The canonical SMILES for S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate is CCOP(C)(=S)SC(=O)N(c1ccc(Cl)cc1)C(C)C.
What is the InChIKey of S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate?
The InChIKey is UDDSNPZLJWYZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClNO2PS2/c1-5-17-18(4,19)20-13(16)15(10(2)3)12-8-6-11(14)7-9-12/h6-10H,5H2,1-4H3.
What are the key properties of S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate?
S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate has a molecular weight of 351.86 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[ethoxy(methyl)phosphinothioyl] N-(4-chlorophenyl)-N-propan-2-ylcarbamothioate is sourced from PubChem (CID 21321246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).