2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

C21H25N3O4S — CID 4941756

IUPAC2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-3-4-13-27-18-12-8-6-10-16(18)20(26)22-21(29)24-23-19(25)14-28-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyMNYWMTHVHMBRQC-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.89
Rot. Bonds8

About 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide

2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4941756) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4941756
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1C
InChIInChI=1S/C21H25N3O4S/c1-3-4-13-27-18-12-8-6-10-16(18)20(26)22-21(29)24-23-19(25)14-28-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)(H2,22,24,26,29)
InChIKeyMNYWMTHVHMBRQC-UHFFFAOYSA-N
XLogP2.89
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.89
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

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947294
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4946157
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 4941755
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
2-(2-methoxyethoxy)-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17356180
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123164
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-(2-ethoxyethoxy)-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17123188
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123140

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4941756) is 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccccc1C.
What is the InChIKey of 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is MNYWMTHVHMBRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-4-13-27-18-12-8-6-10-16(18)20(26)22-21(29)24-23-19(25)14-28-17-11-7-5-9-15(17)2/h5-12H,3-4,13-14H2,1-2H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide?
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4941756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).