S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate

C19H17NOS2 — CID 20648630

IUPACS-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate
SMILESCc1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1
InChIInChI=1S/C19H17NOS2/c1-14-9-10-16(12-18(14)15-6-3-2-4-7-15)23-19(21)20-13-17-8-5-11-22-17/h2-12H,13H2,1H3,(H,20,21)
InChIKeyHOIUOSLWLJVSLU-UHFFFAOYSA-N
MW339.49 g/mol
LogP5.73
Rot. Bonds4

About S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate

S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate (PubChem CID 20648630) has the molecular formula C19H17NOS2 and a molecular weight of 339.49 g/mol. Its IUPAC name is S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate.

Molecular Properties

Compound NameS-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate
PubChem CID20648630
Molecular FormulaC19H17NOS2
Molecular Weight339.49 g/mol
Exact Mass339.08
IUPAC NameS-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate
SMILESCc1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1
InChIInChI=1S/C19H17NOS2/c1-14-9-10-16(12-18(14)15-6-3-2-4-7-15)23-19(21)20-13-17-8-5-11-22-17/h2-12H,13H2,1H3,(H,20,21)
InChIKeyHOIUOSLWLJVSLU-UHFFFAOYSA-N
XLogP5.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.49
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate?
The IUPAC name of S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate (CID 20648630) is S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate.
What is the SMILES notation for S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate?
The canonical SMILES for S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate is Cc1ccc(SC(=O)NCc2cccs2)cc1-c1ccccc1.
What is the InChIKey of S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate?
The InChIKey is HOIUOSLWLJVSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NOS2/c1-14-9-10-16(12-18(14)15-6-3-2-4-7-15)23-19(21)20-13-17-8-5-11-22-17/h2-12H,13H2,1H3,(H,20,21).
What are the key properties of S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate?
S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate has a molecular weight of 339.49 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methyl-3-phenylphenyl) N-(thiophen-2-ylmethyl)carbamothioate is sourced from PubChem (CID 20648630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).