O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate

C15H14N2O3S — CID 4164959

IUPACO-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
SMILESCC(OC(=S)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O3S/c1-11(12-6-5-9-14(10-12)17(18)19)20-15(21)16-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,21)
InChIKeyUDGRWCAZNFIMRD-UHFFFAOYSA-N
MW302.36 g/mol
LogP4.07
Rot. Bonds4

About O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate

O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate (PubChem CID 4164959) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
PubChem CID4164959
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC NameO-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
SMILESCC(OC(=S)Nc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O3S/c1-11(12-6-5-9-14(10-12)17(18)19)20-15(21)16-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,21)
InChIKeyUDGRWCAZNFIMRD-UHFFFAOYSA-N
XLogP4.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
CID 9060880
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[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
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(1S,6S)-6-[(1S)-1-(3-nitrophenyl)ethoxy]carbonylcyclohex-3-ene-1-carboxylic acid
CID 40558460
1-(3-nitrophenyl)ethyl sulfite
CID 174614635
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
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CID 9382966

Frequently Asked Questions

What is the IUPAC name of O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate?
The IUPAC name of O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate (CID 4164959) is O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate?
The canonical SMILES for O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate is CC(OC(=S)Nc1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate?
The InChIKey is UDGRWCAZNFIMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-11(12-6-5-9-14(10-12)17(18)19)20-15(21)16-13-7-3-2-4-8-13/h2-11H,1H3,(H,16,21).
What are the key properties of O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate?
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate has a molecular weight of 302.36 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate is sourced from PubChem (CID 4164959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).