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

C20H23N3O3S — CID 28642948

IUPAC3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)c1
InChIInChI=1S/C20H23N3O3S/c1-3-4-12-26-17-7-5-6-15(13-17)19(25)23-20(27)22-16-10-8-14(9-11-16)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyNQWORHMMYMQVBH-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.35
Rot. Bonds7

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

3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 28642948) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID28642948
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)c1
InChIInChI=1S/C20H23N3O3S/c1-3-4-12-26-17-7-5-6-15(13-17)19(25)23-20(27)22-16-10-8-14(9-11-16)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyNQWORHMMYMQVBH-UHFFFAOYSA-N
XLogP3.35
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.35
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

N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 28642948) is 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)c1.
What is the InChIKey of 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is NQWORHMMYMQVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-4-12-26-17-7-5-6-15(13-17)19(25)23-20(27)22-16-10-8-14(9-11-16)18(24)21-2/h5-11,13H,3-4,12H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28642948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).