N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide

C24H31N3O4S — CID 17344047

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31N3O4S/c1-4-5-6-9-15-30-21-13-8-7-12-19(21)23(29)25-24(32)27-26-22(28)16-31-20-14-10-11-17(2)18(20)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,26,28)(H2,25,27,29,32)
InChIKeyGKEOSIJCQLLGMF-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.98
Rot. Bonds10

About N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17344047) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
PubChem CID17344047
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31N3O4S/c1-4-5-6-9-15-30-21-13-8-7-12-19(21)23(29)25-24(32)27-26-22(28)16-31-20-14-10-11-17(2)18(20)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,26,28)(H2,25,27,29,32)
InChIKeyGKEOSIJCQLLGMF-UHFFFAOYSA-N
XLogP3.98
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 17344053
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357747
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-hexoxy-N-(methylcarbamothioyl)benzamide
CID 4942752
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
5-bromo-N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046872
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide (CID 17344047) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1cccc(C)c1C.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is GKEOSIJCQLLGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-5-6-9-15-30-21-13-8-7-12-19(21)23(29)25-24(32)27-26-22(28)16-31-20-14-10-11-17(2)18(20)3/h7-8,10-14H,4-6,9,15-16H2,1-3H3,(H,26,28)(H2,25,27,29,32).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 457.60 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17344047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).