butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate

C21H24N2O3S — CID 19187871

IUPACbutyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H24N2O3S/c1-2-3-14-26-20(25)17-10-7-11-18(15-17)22-21(27)23-19(24)13-12-16-8-5-4-6-9-16/h4-11,15H,2-3,12-14H2,1H3,(H2,22,23,24,27)
InChIKeyRMMLTHACNPRFCV-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.09
Rot. Bonds8

About butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate

butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate (PubChem CID 19187871) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namebutyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
PubChem CID19187871
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namebutyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H24N2O3S/c1-2-3-14-26-20(25)17-10-7-11-18(15-17)22-21(27)23-19(24)13-12-16-8-5-4-6-9-16/h4-11,15H,2-3,12-14H2,1H3,(H2,22,23,24,27)
InChIKeyRMMLTHACNPRFCV-UHFFFAOYSA-N
XLogP4.09
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
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

butyl 3-[(2-methylbenzoyl)carbamothioylamino]benzoate
CID 2788311
butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
butyl 3-[3-(3,4-dimethoxyphenyl)propanoylamino]benzoate
CID 19220656
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-benzyl-N-methyl-3-(pentanoylcarbamothioylamino)benzamide
CID 26163159
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712
N-benzyl-3-(pentanoylcarbamothioylamino)benzamide
CID 28639041
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
propyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylcarbamothioylamino]benzoate
CID 19189095
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
propyl 3-[3-(4-methylphenyl)propanoylamino]benzoate
CID 19220462
2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17204688

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate?
The IUPAC name of butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate (CID 19187871) is butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate.
What is the SMILES notation for butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate?
The canonical SMILES for butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate is CCCCOC(=O)c1cccc(NC(=S)NC(=O)CCc2ccccc2)c1.
What is the InChIKey of butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate?
The InChIKey is RMMLTHACNPRFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-3-14-26-20(25)17-10-7-11-18(15-17)22-21(27)23-19(24)13-12-16-8-5-4-6-9-16/h4-11,15H,2-3,12-14H2,1H3,(H2,22,23,24,27).
What are the key properties of butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate?
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate has a molecular weight of 384.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate is sourced from PubChem (CID 19187871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).