(4-nitrophenyl)carbamothioyloxyphosphonamidic acid

C7H8N3O5PS — CID 88794280

IUPAC(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
SMILESNP(=O)(O)OC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N3O5PS/c8-16(13,14)15-7(17)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H,9,17)(H3,8,13,14)
InChIKeyIRPLYWPNRHAYMJ-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.37
Rot. Bonds3

About (4-nitrophenyl)carbamothioyloxyphosphonamidic acid

(4-nitrophenyl)carbamothioyloxyphosphonamidic acid (PubChem CID 88794280) has the molecular formula C7H8N3O5PS and a molecular weight of 277.20 g/mol. Its IUPAC name is (4-nitrophenyl)carbamothioyloxyphosphonamidic acid.

Molecular Properties

Compound Name(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
PubChem CID88794280
Molecular FormulaC7H8N3O5PS
Molecular Weight277.20 g/mol
Exact Mass276.99
IUPAC Name(4-nitrophenyl)carbamothioyloxyphosphonamidic acid
SMILESNP(=O)(O)OC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H8N3O5PS/c8-16(13,14)15-7(17)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H,9,17)(H3,8,13,14)
InChIKeyIRPLYWPNRHAYMJ-UHFFFAOYSA-N
XLogP1.37
TPSA127.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560177
bis(O-ethyl N-(4-nitrophenyl)carbamothioate);4-pyridin-4-ylpyridine
CID 139194362
O-[(1,3-dioxoisoindol-2-yl)methyl] N-(4-nitrophenyl)carbamothioate
CID 5278728
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
2-aminooxy-N-(4-nitrophenyl)acetamide
CID 159220259
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
1-(2-methoxyethoxy)-3-(4-nitrophenyl)urea
CID 112696558

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)carbamothioyloxyphosphonamidic acid?
The IUPAC name of (4-nitrophenyl)carbamothioyloxyphosphonamidic acid (CID 88794280) is (4-nitrophenyl)carbamothioyloxyphosphonamidic acid.
What is the SMILES notation for (4-nitrophenyl)carbamothioyloxyphosphonamidic acid?
The canonical SMILES for (4-nitrophenyl)carbamothioyloxyphosphonamidic acid is NP(=O)(O)OC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)carbamothioyloxyphosphonamidic acid?
The InChIKey is IRPLYWPNRHAYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3O5PS/c8-16(13,14)15-7(17)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H,9,17)(H3,8,13,14).
What are the key properties of (4-nitrophenyl)carbamothioyloxyphosphonamidic acid?
(4-nitrophenyl)carbamothioyloxyphosphonamidic acid has a molecular weight of 277.20 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)carbamothioyloxyphosphonamidic acid is sourced from PubChem (CID 88794280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).