3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide

C21H25N3O3S — CID 17230964

IUPAC3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC)c2)c1
InChIInChI=1S/C21H25N3O3S/c1-3-5-12-27-18-11-7-9-16(14-18)20(26)24-21(28)23-17-10-6-8-15(13-17)19(25)22-4-2/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyYYNHIXYTZGKPGC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds8

About 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide

3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide (PubChem CID 17230964) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
PubChem CID17230964
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC)c2)c1
InChIInChI=1S/C21H25N3O3S/c1-3-5-12-27-18-11-7-9-16(14-18)20(26)24-21(28)23-17-10-6-8-15(13-17)19(25)22-4-2/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyYYNHIXYTZGKPGC-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(3-butoxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 26162655
N-butyl-3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17197307
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-butyl-3-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 17197253
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
N-ethyl-3-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17230963
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
N-(2-methoxyethyl)-3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219311

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The IUPAC name of 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide (CID 17230964) is 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide.
What is the SMILES notation for 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The canonical SMILES for 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(=O)NCC)c2)c1.
What is the InChIKey of 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The InChIKey is YYNHIXYTZGKPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-5-12-27-18-11-7-9-16(14-18)20(26)24-21(28)23-17-10-6-8-15(13-17)19(25)22-4-2/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide is sourced from PubChem (CID 17230964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).