carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate

C15H21Cl3N2O2S2 — CID 88720175

IUPACcarbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
SMILESCCC.NC(=O)S.S=C(NCc1ccccc1)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C11H10Cl3NOS.C3H8.CH3NOS/c12-9(10(13)14)7-16-11(17)15-6-8-4-2-1-3-5-8;1-3-2;2-1(3)4/h1-5H,6-7H2,(H,15,17);3H2,1-2H3;(H3,2,3,4)
InChIKeyKZODVJIASKPFRE-UHFFFAOYSA-N
MW431.84 g/mol
LogP5.37
Rot. Bonds4

About carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate

carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate (PubChem CID 88720175) has the molecular formula C15H21Cl3N2O2S2 and a molecular weight of 431.84 g/mol. Its IUPAC name is carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
PubChem CID88720175
Molecular FormulaC15H21Cl3N2O2S2
Molecular Weight431.84 g/mol
Exact Mass430.01
IUPAC Namecarbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
SMILESCCC.NC(=O)S.S=C(NCc1ccccc1)OCC(Cl)=C(Cl)Cl
InChIInChI=1S/C11H10Cl3NOS.C3H8.CH3NOS/c12-9(10(13)14)7-16-11(17)15-6-8-4-2-1-3-5-8;1-3-2;2-1(3)4/h1-5H,6-7H2,(H,15,17);3H2,1-2H3;(H3,2,3,4)
InChIKeyKZODVJIASKPFRE-UHFFFAOYSA-N
XLogP5.37
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.84
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate?
The IUPAC name of carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate (CID 88720175) is carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate.
What is the SMILES notation for carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate?
The canonical SMILES for carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate is CCC.NC(=O)S.S=C(NCc1ccccc1)OCC(Cl)=C(Cl)Cl.
What is the InChIKey of carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate?
The InChIKey is KZODVJIASKPFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NOS.C3H8.CH3NOS/c12-9(10(13)14)7-16-11(17)15-6-8-4-2-1-3-5-8;1-3-2;2-1(3)4/h1-5H,6-7H2,(H,15,17);3H2,1-2H3;(H3,2,3,4).
What are the key properties of carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate?
carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate has a molecular weight of 431.84 g/mol, XLogP of 5.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate is sourced from PubChem (CID 88720175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).