3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide

C20H23N3O2S — CID 43878011

IUPAC3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)18(24)23-20(26)22-17-11-7-10-16(12-17)19(25)21-14(3)15-8-5-4-6-9-15/h4-14H,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyBRGKJUSNPQTYCN-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.65
Rot. Bonds5

About 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide

3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide (PubChem CID 43878011) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
PubChem CID43878011
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-13(2)18(24)23-20(26)22-17-11-7-10-16(12-17)19(25)21-14(3)15-8-5-4-6-9-15/h4-14H,1-3H3,(H,21,25)(H2,22,23,24,26)
InChIKeyBRGKJUSNPQTYCN-UHFFFAOYSA-N
XLogP3.65
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
2-methyl-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877997
2-iodo-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877970
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
3-[(2,2-diphenylacetyl)amino]-N-(1-phenylethyl)benzamide
CID 43877741
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
3-[(2,2-diphenylacetyl)carbamothioylamino]-N-methylbenzamide
CID 17233208
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide (CID 43878011) is 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide is CC(C)C(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The InChIKey is BRGKJUSNPQTYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-13(2)18(24)23-20(26)22-17-11-7-10-16(12-17)19(25)21-14(3)15-8-5-4-6-9-15/h4-14H,1-3H3,(H,21,25)(H2,22,23,24,26).
What are the key properties of 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide has a molecular weight of 369.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43878011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).