4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide

C20H23N3O3S — CID 28642930

IUPAC4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-4-13-26-17-11-7-15(8-12-17)19(25)23-20(27)22-16-9-5-14(6-10-16)18(24)21-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyOZYKQVPEEMEYTB-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.35
Rot. Bonds7

About 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide

4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide (PubChem CID 28642930) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
PubChem CID28642930
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-4-13-26-17-11-7-15(8-12-17)19(25)23-20(27)22-16-9-5-14(6-10-16)18(24)21-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyOZYKQVPEEMEYTB-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'}

Analyze 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-[(4-butoxybenzoyl)amino]-N-methylbenzamide
CID 9164625
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764
4-pentoxy-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4935590
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The IUPAC name of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide (CID 28642930) is 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The canonical SMILES for 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC)cc2)cc1.
What is the InChIKey of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
The InChIKey is OZYKQVPEEMEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-4-13-26-17-11-7-15(8-12-17)19(25)23-20(27)22-16-9-5-14(6-10-16)18(24)21-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide?
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide 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 4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 28642930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).