(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate

C14H11FN4O2S — CID 155004586

IUPAC(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
SMILES[N-]=[N+]=Nc1ccc(COC(=O)NSc2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FN4O2S/c15-11-3-7-13(8-4-11)22-18-14(20)21-9-10-1-5-12(6-2-10)17-19-16/h1-8H,9H2,(H,18,20)
InChIKeyTVVVVMGEMJIYSZ-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.70
Rot. Bonds5

About (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate

(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate (PubChem CID 155004586) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate.

Molecular Properties

Compound Name(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
PubChem CID155004586
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate
SMILES[N-]=[N+]=Nc1ccc(COC(=O)NSc2ccc(F)cc2)cc1
InChIInChI=1S/C14H11FN4O2S/c15-11-3-7-13(8-4-11)22-18-14(20)21-9-10-1-5-12(6-2-10)17-19-16/h1-8H,9H2,(H,18,20)
InChIKeyTVVVVMGEMJIYSZ-UHFFFAOYSA-N
XLogP4.70
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-azido-4-[(4-fluorophenyl)methoxy]benzene
CID 150502855
(4-azidophenyl)methyl N-(4-chlorophenyl)carbamate
CID 10662163
2-[(4-azidophenyl)methoxycarbonylamino]-2-methylpropanoic acid
CID 135300649
2-[[(4-azidophenyl)methoxycarbonylamino]methoxy]acetic acid
CID 168986605
1-azido-4-(18F)fluorobenzene
CID 15186747
(4-fluorophenyl)methyl N-aminocarbamate
CID 131187793
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
2-methylsulfonylsulfanylethyl 2-[(4-azidophenyl)methoxycarbonylamino]acetate
CID 58185174
(2S)-2-amino-6-[(4-azidophenyl)methoxycarbonylamino]hexanoic acid;hydrochloride
CID 122605093
3-[(4-azidophenyl)methoxycarbonylamino]-4-(tert-butyldisulfanyl)butanoic acid
CID 137375797
1-azido-4-(4-fluorophenyl)benzene
CID 101493055
O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
CID 154606080

Frequently Asked Questions

What is the IUPAC name of (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate?
The IUPAC name of (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate (CID 155004586) is (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate.
What is the SMILES notation for (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate?
The canonical SMILES for (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate is [N-]=[N+]=Nc1ccc(COC(=O)NSc2ccc(F)cc2)cc1.
What is the InChIKey of (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate?
The InChIKey is TVVVVMGEMJIYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c15-11-3-7-13(8-4-11)22-18-14(20)21-9-10-1-5-12(6-2-10)17-19-16/h1-8H,9H2,(H,18,20).
What are the key properties of (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate?
(4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate has a molecular weight of 318.33 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azidophenyl)methyl N-(4-fluorophenyl)sulfanylcarbamate is sourced from PubChem (CID 155004586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).