N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

C22H27N3O4S — CID 26160870

IUPACN-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C22H27N3O4S/c1-15(2)29-19-10-5-8-17(14-19)21(27)25-22(30)24-18-9-4-7-16(13-18)20(26)23-11-6-12-28-3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyDNZMFRBVMPAGSS-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.37
Rot. Bonds9

About N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 26160870) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID26160870
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C22H27N3O4S/c1-15(2)29-19-10-5-8-17(14-19)21(27)25-22(30)24-18-9-4-7-16(13-18)20(26)23-11-6-12-28-3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,23,26)(H2,24,25,27,30)
InChIKeyDNZMFRBVMPAGSS-UHFFFAOYSA-N
XLogP3.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
5-bromo-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26160840
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
N-(2-methoxyethyl)-3-(2-methylpropanoylcarbamothioylamino)benzamide
CID 17219277
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311
3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 26160870) is N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is COCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is DNZMFRBVMPAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(2)29-19-10-5-8-17(14-19)21(27)25-22(30)24-18-9-4-7-16(13-18)20(26)23-11-6-12-28-3/h4-5,7-10,13-15H,6,11-12H2,1-3H3,(H,23,26)(H2,24,25,27,30).
What are the key properties of N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 429.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 26160870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).