N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide

C21H25N3O3S — CID 17141488

IUPACN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-14(2)27-19-12-6-16(7-13-19)20(26)23-21(28)22-17-8-10-18(11-9-17)24(4)15(3)25/h6-14H,5H2,1-4H3,(H2,22,23,26,28)
InChIKeyZLVUOJZAFWQBPI-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.97
Rot. Bonds6

About N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide

N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (PubChem CID 17141488) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
PubChem CID17141488
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-14(2)27-19-12-6-16(7-13-19)20(26)23-21(28)22-17-8-10-18(11-9-17)24(4)15(3)25/h6-14H,5H2,1-4H3,(H2,22,23,26,28)
InChIKeyZLVUOJZAFWQBPI-UHFFFAOYSA-N
XLogP3.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide 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-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
4-butan-2-yloxy-N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17141588
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 46762190
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
4-butan-2-yloxy-N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17141560

Frequently Asked Questions

What is the IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The IUPAC name of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide (CID 17141488) is N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The canonical SMILES for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(N(C)C(C)=O)cc2)cc1.
What is the InChIKey of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
The InChIKey is ZLVUOJZAFWQBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-14(2)27-19-12-6-16(7-13-19)20(26)23-21(28)22-17-8-10-18(11-9-17)24(4)15(3)25/h6-14H,5H2,1-4H3,(H2,22,23,26,28).
What are the key properties of N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide?
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide is sourced from PubChem (CID 17141488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).