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

C23H27N3O3S — CID 17141594

IUPAC4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-16(2)29-18-12-10-17(11-13-18)21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H2,24,25,27,30)
InChIKeyVLBCNLASVVDCQT-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.23
Rot. Bonds6

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

4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17141594) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17141594
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1
InChIInChI=1S/C23H27N3O3S/c1-3-16(2)29-18-12-10-17(11-13-18)21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H2,24,25,27,30)
InChIKeyVLBCNLASVVDCQT-UHFFFAOYSA-N
XLogP4.23
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 ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide 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-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
4-butan-2-yloxy-N-[2-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 17141296
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 17141594) is 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCC2)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is VLBCNLASVVDCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-3-16(2)29-18-12-10-17(11-13-18)21(27)25-23(30)24-20-9-5-4-8-19(20)22(28)26-14-6-7-15-26/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3,(H2,24,25,27,30).
What are the key properties of 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17141594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).