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

C16H16N2O5S — CID 154605902

IUPACO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccccc1
InChIInChI=1S/C16H16N2O5S/c19-8-11-6-13(15(18(21)22)7-12(11)9-20)10-23-16(24)17-14-4-2-1-3-5-14/h1-7,19-20H,8-10H2,(H,17,24)
InChIKeyQQUFZHYZQRITTA-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.49
Rot. Bonds6

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

O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate (PubChem CID 154605902) has the molecular formula C16H16N2O5S and a molecular weight of 348.38 g/mol. Its IUPAC name is O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate
PubChem CID154605902
Molecular FormulaC16H16N2O5S
Molecular Weight348.38 g/mol
Exact Mass348.08
IUPAC NameO-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccccc1
InChIInChI=1S/C16H16N2O5S/c19-8-11-6-13(15(18(21)22)7-12(11)9-20)10-23-16(24)17-14-4-2-1-3-5-14/h1-7,19-20H,8-10H2,(H,17,24)
InChIKeyQQUFZHYZQRITTA-UHFFFAOYSA-N
XLogP2.49
TPSA104.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.49
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-(4-fluorophenyl)carbamothioate
CID 154605899
[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
CID 154606107
(2-nitrophenyl)methoxy-phenoxymethanethione
CID 154605920
(2-nitrophenyl)methanol
CID 11923
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(2-nitrophenyl)methyl carbamate
CID 21490181
(2,4,5-trinitrophenyl)methanol
CID 53422846
(3-nitronaphthalen-2-yl)methanol
CID 4076989
methanol;(2-nitrophenyl)methanol
CID 70046885
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
3-nitro-4-[[2-(phenylcarbamoyl)anilino]methyl]benzamide
CID 99165222

Frequently Asked Questions

What is the IUPAC name of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate?
The IUPAC name of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate (CID 154605902) is O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate.
What is the SMILES notation for O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate?
The canonical SMILES for O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate is O=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Nc1ccccc1.
What is the InChIKey of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate?
The InChIKey is QQUFZHYZQRITTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5S/c19-8-11-6-13(15(18(21)22)7-12(11)9-20)10-23-16(24)17-14-4-2-1-3-5-14/h1-7,19-20H,8-10H2,(H,17,24).
What are the key properties of O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate?
O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate has a molecular weight of 348.38 g/mol, XLogP of 2.49, 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-phenylcarbamothioate is sourced from PubChem (CID 154605902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).