O-hexadecyl N-(4-nitrophenyl)carbamothioate

C23H38N2O3S — CID 57068137

IUPACO-hexadecyl N-(4-nitrophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCOC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-23(29)24-21-16-18-22(19-17-21)25(26)27/h16-19H,2-15,20H2,1H3,(H,24,29)
InChIKeyPOHZQKHQTRUSIV-UHFFFAOYSA-N
MW422.64 g/mol
LogP7.79
Rot. Bonds17

About O-hexadecyl N-(4-nitrophenyl)carbamothioate

O-hexadecyl N-(4-nitrophenyl)carbamothioate (PubChem CID 57068137) has the molecular formula C23H38N2O3S and a molecular weight of 422.64 g/mol. Its IUPAC name is O-hexadecyl N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameO-hexadecyl N-(4-nitrophenyl)carbamothioate
PubChem CID57068137
Molecular FormulaC23H38N2O3S
Molecular Weight422.64 g/mol
Exact Mass422.26
IUPAC NameO-hexadecyl N-(4-nitrophenyl)carbamothioate
SMILESCCCCCCCCCCCCCCCCOC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-23(29)24-21-16-18-22(19-17-21)25(26)27/h16-19H,2-15,20H2,1H3,(H,24,29)
InChIKeyPOHZQKHQTRUSIV-UHFFFAOYSA-N
XLogP7.79
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.64
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

butyl N-(4-nitrophenyl)carbamate
CID 522878
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560177
[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
CID 71427555
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
CID 88794280
1-nitro-4-octadecoxybenzene
CID 4258205
(E)-N-[(4-hexoxyphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187254
N-(4-hexoxyphenyl)-2-(4-nitrophenoxy)propanamide
CID 4951338
4-nitrophenol;1-nonoxynonane
CID 69294501

Frequently Asked Questions

What is the IUPAC name of O-hexadecyl N-(4-nitrophenyl)carbamothioate?
The IUPAC name of O-hexadecyl N-(4-nitrophenyl)carbamothioate (CID 57068137) is O-hexadecyl N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for O-hexadecyl N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for O-hexadecyl N-(4-nitrophenyl)carbamothioate is CCCCCCCCCCCCCCCCOC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of O-hexadecyl N-(4-nitrophenyl)carbamothioate?
The InChIKey is POHZQKHQTRUSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-28-23(29)24-21-16-18-22(19-17-21)25(26)27/h16-19H,2-15,20H2,1H3,(H,24,29).
What are the key properties of O-hexadecyl N-(4-nitrophenyl)carbamothioate?
O-hexadecyl N-(4-nitrophenyl)carbamothioate has a molecular weight of 422.64 g/mol, XLogP of 7.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-hexadecyl N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 57068137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).