4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

C22H27N3O3S — CID 46761468

IUPAC4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)CC)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-6-13-28-18-11-8-16(9-12-18)21(27)25-22(29)23-17-10-7-15(3)19(14-17)24-20(26)5-2/h7-12,14H,4-6,13H2,1-3H3,(H,24,26)(H2,23,25,27,29)
InChIKeyXQHZVXKZYBBZPT-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.65
Rot. Bonds8

About 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide

4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 46761468) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID46761468
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)CC)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-6-13-28-18-11-8-16(9-12-18)21(27)25-22(29)23-17-10-7-15(3)19(14-17)24-20(26)5-2/h7-12,14H,4-6,13H2,1-3H3,(H,24,26)(H2,23,25,27,29)
InChIKeyXQHZVXKZYBBZPT-UHFFFAOYSA-N
XLogP4.65
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 2292033
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
3-bromo-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 54792329
N-(naphthalen-2-ylcarbamothioyl)-4-pentoxybenzamide
CID 17232208
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide (CID 46761468) is 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(NC(=O)CC)c2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is XQHZVXKZYBBZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-6-13-28-18-11-8-16(9-12-18)21(27)25-22(29)23-17-10-7-15(3)19(14-17)24-20(26)5-2/h7-12,14H,4-6,13H2,1-3H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide?
4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 4.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46761468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).