4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide

C22H26N4O5S — CID 4951043

IUPAC4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O5S/c1-2-3-4-5-8-15-31-17-13-11-16(12-14-17)20(27)23-22(32)25-24-21(28)18-9-6-7-10-19(18)26(29)30/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,28)(H2,23,25,27,32)
InChIKeyXYKNVQLCWHTRBD-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.89
Rot. Bonds10

About 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide

4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4951043) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
PubChem CID4951043
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H26N4O5S/c1-2-3-4-5-8-15-31-17-13-11-16(12-14-17)20(27)23-22(32)25-24-21(28)18-9-6-7-10-19(18)26(29)30/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,28)(H2,23,25,27,32)
InChIKeyXYKNVQLCWHTRBD-UHFFFAOYSA-N
XLogP3.89
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.89
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

N-[[(2-nitrobenzoyl)amino]carbamothioyl]-2-pentoxybenzamide
CID 4947300
N-[(4-hexoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 4939449
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
N'-[4-(2-methoxyethoxy)benzoyl]-2-nitrobenzohydrazide
CID 17353581
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N'-(4-ethoxybenzoyl)-2-nitrobenzohydrazide
CID 4948668
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
3-ethoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4957776

Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide (CID 4951043) is 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is XYKNVQLCWHTRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-2-3-4-5-8-15-31-17-13-11-16(12-14-17)20(27)23-22(32)25-24-21(28)18-9-6-7-10-19(18)26(29)30/h6-7,9-14H,2-5,8,15H2,1H3,(H,24,28)(H2,23,25,27,32).
What are the key properties of 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide?
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4951043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).