O-phenyl N-(6-phenylhexyl)carbamothioate

C19H23NOS — CID 130390712

IUPACO-phenyl N-(6-phenylhexyl)carbamothioate
SMILESS=C(NCCCCCCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H23NOS/c22-19(21-18-14-8-4-9-15-18)20-16-10-2-1-5-11-17-12-6-3-7-13-17/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,20,22)
InChIKeyWKCAAKXNWJCTQR-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.74
Rot. Bonds8

About O-phenyl N-(6-phenylhexyl)carbamothioate

O-phenyl N-(6-phenylhexyl)carbamothioate (PubChem CID 130390712) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is O-phenyl N-(6-phenylhexyl)carbamothioate.

Molecular Properties

Compound NameO-phenyl N-(6-phenylhexyl)carbamothioate
PubChem CID130390712
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameO-phenyl N-(6-phenylhexyl)carbamothioate
SMILESS=C(NCCCCCCc1ccccc1)Oc1ccccc1
InChIInChI=1S/C19H23NOS/c22-19(21-18-14-8-4-9-15-18)20-16-10-2-1-5-11-17-12-6-3-7-13-17/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,20,22)
InChIKeyWKCAAKXNWJCTQR-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-phenyl N-(6-phenylhexyl)carbamothioate?
The IUPAC name of O-phenyl N-(6-phenylhexyl)carbamothioate (CID 130390712) is O-phenyl N-(6-phenylhexyl)carbamothioate.
What is the SMILES notation for O-phenyl N-(6-phenylhexyl)carbamothioate?
The canonical SMILES for O-phenyl N-(6-phenylhexyl)carbamothioate is S=C(NCCCCCCc1ccccc1)Oc1ccccc1.
What is the InChIKey of O-phenyl N-(6-phenylhexyl)carbamothioate?
The InChIKey is WKCAAKXNWJCTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c22-19(21-18-14-8-4-9-15-18)20-16-10-2-1-5-11-17-12-6-3-7-13-17/h3-4,6-9,12-15H,1-2,5,10-11,16H2,(H,20,22).
What are the key properties of O-phenyl N-(6-phenylhexyl)carbamothioate?
O-phenyl N-(6-phenylhexyl)carbamothioate has a molecular weight of 313.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-(6-phenylhexyl)carbamothioate is sourced from PubChem (CID 130390712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).