2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

C15H13N5O5S — CID 4508872

IUPAC2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C15H13N5O5S/c21-13(9-25-12-3-1-11(2-4-12)20(23)24)17-15(26)19-18-14(22)10-5-7-16-8-6-10/h1-8H,9H2,(H,18,22)(H2,17,19,21,26)
InChIKeyDPHWPMXKNKIHEZ-UHFFFAOYSA-N
MW375.37 g/mol
LogP0.70
Rot. Bonds5

About 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (PubChem CID 4508872) has the molecular formula C15H13N5O5S and a molecular weight of 375.37 g/mol. Its IUPAC name is 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
PubChem CID4508872
Molecular FormulaC15H13N5O5S
Molecular Weight375.37 g/mol
Exact Mass375.06
IUPAC Name2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C15H13N5O5S/c21-13(9-25-12-3-1-11(2-4-12)20(23)24)17-15(26)19-18-14(22)10-5-7-16-8-6-10/h1-8H,9H2,(H,18,22)(H2,17,19,21,26)
InChIKeyDPHWPMXKNKIHEZ-UHFFFAOYSA-N
XLogP0.70
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3302665
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
(E)-3-(4-nitrophenyl)-N-[(pyridine-4-carbonylamino)carbamothioyl]prop-2-enamide
CID 17187349
N-[3-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]pyridine-4-carboxamide
CID 55610642
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (CID 4508872) is 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The InChIKey is DPHWPMXKNKIHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O5S/c21-13(9-25-12-3-1-11(2-4-12)20(23)24)17-15(26)19-18-14(22)10-5-7-16-8-6-10/h1-8H,9H2,(H,18,22)(H2,17,19,21,26).
What are the key properties of 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide has a molecular weight of 375.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 4508872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).