S-(1,1-diphenylhexyl) N-methylcarbamothioate

C20H25NOS — CID 138970951

IUPACS-(1,1-diphenylhexyl) N-methylcarbamothioate
SMILESCCCCCC(SC(=O)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NOS/c1-3-4-11-16-20(23-19(22)21-2,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,3-4,11,16H2,1-2H3,(H,21,22)
InChIKeyIRTWSVPEBPGYLZ-UHFFFAOYSA-N
MW327.49 g/mol
LogP5.58
Rot. Bonds7

About S-(1,1-diphenylhexyl) N-methylcarbamothioate

S-(1,1-diphenylhexyl) N-methylcarbamothioate (PubChem CID 138970951) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is S-(1,1-diphenylhexyl) N-methylcarbamothioate.

Molecular Properties

Compound NameS-(1,1-diphenylhexyl) N-methylcarbamothioate
PubChem CID138970951
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC NameS-(1,1-diphenylhexyl) N-methylcarbamothioate
SMILESCCCCCC(SC(=O)NC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25NOS/c1-3-4-11-16-20(23-19(22)21-2,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,3-4,11,16H2,1-2H3,(H,21,22)
InChIKeyIRTWSVPEBPGYLZ-UHFFFAOYSA-N
XLogP5.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,1-diphenylhexyl) N-methylcarbamothioate?
The IUPAC name of S-(1,1-diphenylhexyl) N-methylcarbamothioate (CID 138970951) is S-(1,1-diphenylhexyl) N-methylcarbamothioate.
What is the SMILES notation for S-(1,1-diphenylhexyl) N-methylcarbamothioate?
The canonical SMILES for S-(1,1-diphenylhexyl) N-methylcarbamothioate is CCCCCC(SC(=O)NC)(c1ccccc1)c1ccccc1.
What is the InChIKey of S-(1,1-diphenylhexyl) N-methylcarbamothioate?
The InChIKey is IRTWSVPEBPGYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NOS/c1-3-4-11-16-20(23-19(22)21-2,17-12-7-5-8-13-17)18-14-9-6-10-15-18/h5-10,12-15H,3-4,11,16H2,1-2H3,(H,21,22).
What are the key properties of S-(1,1-diphenylhexyl) N-methylcarbamothioate?
S-(1,1-diphenylhexyl) N-methylcarbamothioate has a molecular weight of 327.49 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,1-diphenylhexyl) N-methylcarbamothioate is sourced from PubChem (CID 138970951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).