O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate

C16H15FN2O5S — CID 154605899

IUPACO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5S/c17-13-1-3-14(4-2-13)18-16(25)24-9-12-5-10(7-20)11(8-21)6-15(12)19(22)23/h1-6,20-21H,7-9H2,(H,18,25)
InChIKeyYASNNNYJKCLDTI-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.63
Rot. Bonds6

About O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate

O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate (PubChem CID 154605899) has the molecular formula C16H15FN2O5S and a molecular weight of 366.37 g/mol. Its IUPAC name is O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate.

Molecular Properties

Compound NameO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate
PubChem CID154605899
Molecular FormulaC16H15FN2O5S
Molecular Weight366.37 g/mol
Exact Mass366.07
IUPAC NameO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5S/c17-13-1-3-14(4-2-13)18-16(25)24-9-12-5-10(7-20)11(8-21)6-15(12)19(22)23/h1-6,20-21H,7-9H2,(H,18,25)
InChIKeyYASNNNYJKCLDTI-UHFFFAOYSA-N
XLogP2.63
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate
CID 154605902
[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
CID 154606107
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(2,4,5-trinitrophenyl)methanol
CID 53422846
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-2-nitrobenzamide
CID 18112696
(2-nitrophenyl)methanol
CID 11923
(2R)-N-(4-fluorophenyl)-2-(2-nitrophenoxy)propanamide
CID 7503743
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564

Frequently Asked Questions

What is the IUPAC name of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The IUPAC name of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate (CID 154605899) is O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate.
What is the SMILES notation for O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The canonical SMILES for O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate is O=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccc(F)cc1.
What is the InChIKey of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate?
The InChIKey is YASNNNYJKCLDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5S/c17-13-1-3-14(4-2-13)18-16(25)24-9-12-5-10(7-20)11(8-21)6-15(12)19(22)23/h1-6,20-21H,7-9H2,(H,18,25).
What are the key properties of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate?
O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate has a molecular weight of 366.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate is sourced from PubChem (CID 154605899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).