3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide

C23H29N3O3S — CID 17223082

IUPAC3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-12-24-21(27)17-7-5-9-19(14-17)25-23(30)26-22(28)18-8-6-10-20(15-18)29-13-11-16(2)3/h5-10,14-16H,4,11-13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeySYZXUZLQPOTOPJ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.38
Rot. Bonds9

About 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide

3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide (PubChem CID 17223082) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
PubChem CID17223082
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)c1
InChIInChI=1S/C23H29N3O3S/c1-4-12-24-21(27)17-7-5-9-19(14-17)25-23(30)26-22(28)18-8-6-10-20(15-18)29-13-11-16(2)3/h5-10,14-16H,4,11-13H2,1-3H3,(H,24,27)(H2,25,26,28,30)
InChIKeySYZXUZLQPOTOPJ-UHFFFAOYSA-N
XLogP4.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.38
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

3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-(2-methylpropoxy)-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219220
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
3-(3-methylbutoxy)-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 17218835
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]-N-propylbenzamide
CID 54838866
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17219346
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17097408
3-bromo-N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17197282

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The IUPAC name of 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide (CID 17223082) is 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide.
What is the SMILES notation for 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The canonical SMILES for 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide is CCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)c1.
What is the InChIKey of 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
The InChIKey is SYZXUZLQPOTOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-12-24-21(27)17-7-5-9-19(14-17)25-23(30)26-22(28)18-8-6-10-20(15-18)29-13-11-16(2)3/h5-10,14-16H,4,11-13H2,1-3H3,(H,24,27)(H2,25,26,28,30).
What are the key properties of 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide?
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide is sourced from PubChem (CID 17223082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).