N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide

C20H22N4O5S — CID 4947300

IUPACN-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O5S/c1-2-3-8-13-29-17-12-7-5-10-15(17)18(25)21-20(30)23-22-19(26)14-9-4-6-11-16(14)24(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H2,21,23,25,30)
InChIKeyGHILVEYRCCGNCV-UHFFFAOYSA-N
MW430.49 g/mol
LogP3.11
Rot. Bonds8

About N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide

N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947300) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
PubChem CID4947300
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N4O5S/c1-2-3-8-13-29-17-12-7-5-10-15(17)18(25)21-20(30)23-22-19(26)14-9-4-6-11-16(14)24(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H2,21,23,25,30)
InChIKeyGHILVEYRCCGNCV-UHFFFAOYSA-N
XLogP3.11
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909

Frequently Asked Questions

What is the IUPAC name of N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide (CID 4947300) is N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is GHILVEYRCCGNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-2-3-8-13-29-17-12-7-5-10-15(17)18(25)21-20(30)23-22-19(26)14-9-4-6-11-16(14)24(27)28/h4-7,9-12H,2-3,8,13H2,1H3,(H,22,26)(H2,21,23,25,30).
What are the key properties of N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide?
N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 430.49 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4947300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).