3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide

C21H25N3O3S — CID 17231000

IUPAC3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C21H25N3O3S/c1-4-14(3)27-18-11-7-9-16(13-18)20(26)24-21(28)23-17-10-6-8-15(12-17)19(25)22-5-2/h6-14H,4-5H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyXKFPHRLVAWGETJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds7

About 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide (PubChem CID 17231000) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
PubChem CID17231000
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
SMILESCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C21H25N3O3S/c1-4-14(3)27-18-11-7-9-16(13-18)20(26)24-21(28)23-17-10-6-8-15(12-17)19(25)22-5-2/h6-14H,4-5H2,1-3H3,(H,22,25)(H2,23,24,26,28)
InChIKeyXKFPHRLVAWGETJ-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

3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
N-benzyl-3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 43877386
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17149996
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127

Frequently Asked Questions

What is the IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The IUPAC name of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide (CID 17231000) is 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide.
What is the SMILES notation for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The canonical SMILES for 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide is CCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1.
What is the InChIKey of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
The InChIKey is XKFPHRLVAWGETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-4-14(3)27-18-11-7-9-16(13-18)20(26)24-21(28)23-17-10-6-8-15(12-17)19(25)22-5-2/h6-14H,4-5H2,1-3H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide?
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide 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-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide is sourced from PubChem (CID 17231000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).