S-methyl 4-(propanoylamino)benzenecarbothioate

C11H13NO2S — CID 142069454

IUPACS-methyl 4-(propanoylamino)benzenecarbothioate
SMILESCCC(=O)Nc1ccc(C(=O)SC)cc1
InChIInChI=1S/C11H13NO2S/c1-3-10(13)12-9-6-4-8(5-7-9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyKLMGWOAOPHYYJN-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.54
Rot. Bonds3

About S-methyl 4-(propanoylamino)benzenecarbothioate

S-methyl 4-(propanoylamino)benzenecarbothioate (PubChem CID 142069454) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is S-methyl 4-(propanoylamino)benzenecarbothioate.

Molecular Properties

Compound NameS-methyl 4-(propanoylamino)benzenecarbothioate
PubChem CID142069454
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC NameS-methyl 4-(propanoylamino)benzenecarbothioate
SMILESCCC(=O)Nc1ccc(C(=O)SC)cc1
InChIInChI=1S/C11H13NO2S/c1-3-10(13)12-9-6-4-8(5-7-9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13)
InChIKeyKLMGWOAOPHYYJN-UHFFFAOYSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chloroacetyl)phenyl]propanamide
CID 3429836
ethane;N-[4-(2-methylpropanoyl)phenyl]propanamide
CID 172566048
N-[4-[(2-aminoacetyl)amino]phenyl]propanamide
CID 43708679
N-(4-pyrimidin-2-ylphenyl)propanamide
CID 137348877
4-(propanoylamino)-N-[2-(propanoylamino)ethyl]benzamide
CID 121062260
N-[4-(2-aminopropanoyl)phenyl]propanamide
CID 82341614
N-[4-[[(4-bromobenzoyl)amino]carbamoyl]phenyl]propanamide
CID 54790881
N-[4-(2-bromobutanoyl)phenyl]propanamide
CID 82136336
4-(propanoylamino)-N,N-di(propan-2-yl)benzamide
CID 110178310
N-[4-(propan-2-ylamino)phenyl]propanamide
CID 43720685
[4-(propanoylamino)phenyl]methylphosphonic acid
CID 143490862
ethane;methane;N-phenylpropanamide
CID 159778408

Frequently Asked Questions

What is the IUPAC name of S-methyl 4-(propanoylamino)benzenecarbothioate?
The IUPAC name of S-methyl 4-(propanoylamino)benzenecarbothioate (CID 142069454) is S-methyl 4-(propanoylamino)benzenecarbothioate.
What is the SMILES notation for S-methyl 4-(propanoylamino)benzenecarbothioate?
The canonical SMILES for S-methyl 4-(propanoylamino)benzenecarbothioate is CCC(=O)Nc1ccc(C(=O)SC)cc1.
What is the InChIKey of S-methyl 4-(propanoylamino)benzenecarbothioate?
The InChIKey is KLMGWOAOPHYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-10(13)12-9-6-4-8(5-7-9)11(14)15-2/h4-7H,3H2,1-2H3,(H,12,13).
What are the key properties of S-methyl 4-(propanoylamino)benzenecarbothioate?
S-methyl 4-(propanoylamino)benzenecarbothioate has a molecular weight of 223.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 4-(propanoylamino)benzenecarbothioate is sourced from PubChem (CID 142069454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).