4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C23H27N3O3S — CID 4937538

IUPAC4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16(2)15-29-18-11-9-17(10-12-18)21(27)25-23(30)24-20-8-4-3-7-19(20)22(28)26-13-5-6-14-26/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H2,24,25,27,30)
InChIKeyOSEZRZZHHCNNEY-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.08
Rot. Bonds6

About 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4937538) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4937538
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-16(2)15-29-18-11-9-17(10-12-18)21(27)25-23(30)24-20-8-4-3-7-19(20)22(28)26-13-5-6-14-26/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H2,24,25,27,30)
InChIKeyOSEZRZZHHCNNEY-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-[(2,3-dichlorophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937480
N-(3,4-dimethylphenyl)-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937586

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 4937538) is 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OSEZRZZHHCNNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-16(2)15-29-18-11-9-17(10-12-18)21(27)25-23(30)24-20-8-4-3-7-19(20)22(28)26-13-5-6-14-26/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4937538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).