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

C21H24N4O6S — CID 4935987

IUPACN-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O6S/c1-2-3-4-13-30-17-9-5-15(6-10-17)20(27)22-21(32)24-23-19(26)14-31-18-11-7-16(8-12-18)25(28)29/h5-12H,2-4,13-14H2,1H3,(H,23,26)(H2,22,24,27,32)
InChIKeyATBRFILOZWKPNJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.88
Rot. Bonds10

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

N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide (PubChem CID 4935987) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
PubChem CID4935987
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC NameN-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H24N4O6S/c1-2-3-4-13-30-17-9-5-15(6-10-17)20(27)22-21(32)24-23-19(26)14-31-18-11-7-16(8-12-18)25(28)29/h5-12H,2-4,13-14H2,1H3,(H,23,26)(H2,22,24,27,32)
InChIKeyATBRFILOZWKPNJ-UHFFFAOYSA-N
XLogP2.88
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
3-bromo-4-butoxy-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4956217
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-nitro-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3279473
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
3-bromo-4-methyl-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4511323

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide (CID 4935987) is N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is ATBRFILOZWKPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-2-3-4-13-30-17-9-5-15(6-10-17)20(27)22-21(32)24-23-19(26)14-31-18-11-7-16(8-12-18)25(28)29/h5-12H,2-4,13-14H2,1H3,(H,23,26)(H2,22,24,27,32).
What are the key properties of N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 460.51 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4935987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).