O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate

C15H14N4OS — CID 154606080

IUPACO-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCc2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C15H14N4OS/c1-11-2-6-13(7-3-11)17-15(21)20-10-12-4-8-14(9-5-12)18-19-16/h2-9H,10H2,1H3,(H,17,21)
InChIKeyKUNCCCYUOLYQIE-UHFFFAOYSA-N
MW298.37 g/mol
LogP4.85
Rot. Bonds4

About O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate

O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate (PubChem CID 154606080) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
PubChem CID154606080
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameO-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCc2ccc(N=[N+]=[N-])cc2)cc1
InChIInChI=1S/C15H14N4OS/c1-11-2-6-13(7-3-11)17-15(21)20-10-12-4-8-14(9-5-12)18-19-16/h2-9H,10H2,1H3,(H,17,21)
InChIKeyKUNCCCYUOLYQIE-UHFFFAOYSA-N
XLogP4.85
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate?
The IUPAC name of O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate (CID 154606080) is O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate?
The canonical SMILES for O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate is Cc1ccc(NC(=S)OCc2ccc(N=[N+]=[N-])cc2)cc1.
What is the InChIKey of O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate?
The InChIKey is KUNCCCYUOLYQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c1-11-2-6-13(7-3-11)17-15(21)20-10-12-4-8-14(9-5-12)18-19-16/h2-9H,10H2,1H3,(H,17,21).
What are the key properties of O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate?
O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate has a molecular weight of 298.37 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 154606080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).