carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate

C13H15Cl3N2O2S2 — CID 88716555

IUPACcarbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate
SMILESCC(NC(=S)OCC(Cl)=C(Cl)Cl)c1ccccc1.NC(=O)S
InChIInChI=1S/C12H12Cl3NOS.CH3NOS/c1-8(9-5-3-2-4-6-9)16-12(18)17-7-10(13)11(14)15;2-1(3)4/h2-6,8H,7H2,1H3,(H,16,18);(H3,2,3,4)
InChIKeyDEHQYGUYUGZISX-UHFFFAOYSA-N
MW401.77 g/mol
LogP4.52
Rot. Bonds4

About carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate

carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate (PubChem CID 88716555) has the molecular formula C13H15Cl3N2O2S2 and a molecular weight of 401.77 g/mol. Its IUPAC name is carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate
PubChem CID88716555
Molecular FormulaC13H15Cl3N2O2S2
Molecular Weight401.77 g/mol
Exact Mass399.96
IUPAC Namecarbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate
SMILESCC(NC(=S)OCC(Cl)=C(Cl)Cl)c1ccccc1.NC(=O)S
InChIInChI=1S/C12H12Cl3NOS.CH3NOS/c1-8(9-5-3-2-4-6-9)16-12(18)17-7-10(13)11(14)15;2-1(3)4/h2-6,8H,7H2,1H3,(H,16,18);(H3,2,3,4)
InChIKeyDEHQYGUYUGZISX-UHFFFAOYSA-N
XLogP4.52
TPSA64.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 54.52
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'}

Analyze carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carbamothioic S-acid;propane;O-(2,3,3-trichloroprop-2-enyl) N-benzylcarbamothioate
CID 88720175
[(1R)-1-phenylethyl]thiourea
CID 696701
1-phenylethylcarbamodithioic acid
CID 3032776
2-methoxy-N-[(1S)-1-phenylethyl]acetamide
CID 835320
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
1-[(2-methoxyacetyl)amino]-3-[(1R)-1-phenylethyl]thiourea
CID 2207675
2-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]benzamide
CID 8866061
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
2-[2-oxo-2-(1-phenylethylamino)ethoxy]-N-(1-phenylethyl)acetamide
CID 85140182
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate (CID 88716555) is carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate is CC(NC(=S)OCC(Cl)=C(Cl)Cl)c1ccccc1.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate?
The InChIKey is DEHQYGUYUGZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NOS.CH3NOS/c1-8(9-5-3-2-4-6-9)16-12(18)17-7-10(13)11(14)15;2-1(3)4/h2-6,8H,7H2,1H3,(H,16,18);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate?
carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate has a molecular weight of 401.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-(2,3,3-trichloroprop-2-enyl) N-(1-phenylethyl)carbamothioate is sourced from PubChem (CID 88716555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).