3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

C22H27N3O3S — CID 17219220

IUPAC3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-12-23-20(26)16-8-10-18(11-9-16)24-22(29)25-21(27)17-6-5-7-19(13-17)28-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyKGHXUNSCMQKBNC-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.99
Rot. Bonds8

About 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide

3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17219220) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17219220
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-12-23-20(26)16-8-10-18(11-9-16)24-22(29)25-21(27)17-6-5-7-19(13-17)28-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyKGHXUNSCMQKBNC-UHFFFAOYSA-N
XLogP3.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)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-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791
3-(2-methylpropoxy)-N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17140799
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140621
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17219220) is 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCNC(=O)c1ccc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)cc1.
What is the InChIKey of 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is KGHXUNSCMQKBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-12-23-20(26)16-8-10-18(11-9-16)24-22(29)25-21(27)17-6-5-7-19(13-17)28-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide?
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17219220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).