2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide

C18H18N4O7S — CID 3307651

IUPAC2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O7S/c1-27-13-6-8-15(9-7-13)28-10-16(23)19-18(30)21-20-17(24)11-29-14-4-2-12(3-5-14)22(25)26/h2-9H,10-11H2,1H3,(H,20,24)(H2,19,21,23,30)
InChIKeyTUUSVRYTIHYHLC-UHFFFAOYSA-N
MW434.43 g/mol
LogP1.08
Rot. Bonds8

About 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide

2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide (PubChem CID 3307651) has the molecular formula C18H18N4O7S and a molecular weight of 434.43 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
PubChem CID3307651
Molecular FormulaC18H18N4O7S
Molecular Weight434.43 g/mol
Exact Mass434.09
IUPAC Name2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
SMILESCOc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N4O7S/c1-27-13-6-8-15(9-7-13)28-10-16(23)19-18(30)21-20-17(24)11-29-14-4-2-12(3-5-14)22(25)26/h2-9H,10-11H2,1H3,(H,20,24)(H2,19,21,23,30)
InChIKeyTUUSVRYTIHYHLC-UHFFFAOYSA-N
XLogP1.08
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509204
2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[[(5-methyl-1H-pyrazole-3-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509369
N-[(4-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 3351403
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323
N-(2,4-dichlorophenyl)-4-[2-[[2-(4-nitrophenoxy)acetyl]carbamothioyl]hydrazinyl]-4-oxobutanamide
CID 4509200
2-(2-chlorophenoxy)-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3378134

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide?
The IUPAC name of 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide (CID 3307651) is 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide?
The canonical SMILES for 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide is COc1ccc(OCC(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide?
The InChIKey is TUUSVRYTIHYHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O7S/c1-27-13-6-8-15(9-7-13)28-10-16(23)19-18(30)21-20-17(24)11-29-14-4-2-12(3-5-14)22(25)26/h2-9H,10-11H2,1H3,(H,20,24)(H2,19,21,23,30).
What are the key properties of 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide?
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide has a molecular weight of 434.43 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide is sourced from PubChem (CID 3307651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).