3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide

C21H25N3O3S — CID 17223070

IUPAC3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-4-12-22-19(25)16-6-5-7-17(13-16)23-21(28)24-20(26)15-8-10-18(11-9-15)27-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyWKWDDOYALZECAG-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds7

About 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide

3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide (PubChem CID 17223070) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
PubChem CID17223070
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-4-12-22-19(25)16-6-5-7-17(13-16)23-21(28)24-20(26)15-8-10-18(11-9-15)27-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyWKWDDOYALZECAG-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
3-[(4-methoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219248
N-(oxolan-2-ylmethyl)-3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17202673
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219341

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide?
The IUPAC name of 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide (CID 17223070) is 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide.
What is the SMILES notation for 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide?
The canonical SMILES for 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide is CCCNC(=O)c1cccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide?
The InChIKey is WKWDDOYALZECAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-12-22-19(25)16-6-5-7-17(13-16)23-21(28)24-20(26)15-8-10-18(11-9-15)27-14(2)3/h5-11,13-14H,4,12H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide?
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide is sourced from PubChem (CID 17223070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).