3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid

C17H25NO2S — CID 79952933

IUPAC3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CSCCC2(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-13-4-6-14(7-5-13)18(10-8-16(19)20)15-12-21-11-9-17(15,2)3/h4-7,15H,8-12H2,1-3H3,(H,19,20)
InChIKeyFJQDQCMUBKOOPN-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.81
Rot. Bonds5

About 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid

3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid (PubChem CID 79952933) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
PubChem CID79952933
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)C2CSCCC2(C)C)cc1
InChIInChI=1S/C17H25NO2S/c1-13-4-6-14(7-5-13)18(10-8-16(19)20)15-12-21-11-9-17(15,2)3/h4-7,15H,8-12H2,1-3H3,(H,19,20)
InChIKeyFJQDQCMUBKOOPN-UHFFFAOYSA-N
XLogP3.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid (CID 79952933) is 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)C2CSCCC2(C)C)cc1.
What is the InChIKey of 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid?
The InChIKey is FJQDQCMUBKOOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-13-4-6-14(7-5-13)18(10-8-16(19)20)15-12-21-11-9-17(15,2)3/h4-7,15H,8-12H2,1-3H3,(H,19,20).
What are the key properties of 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid?
3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid has a molecular weight of 307.46 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(4,4-dimethylthian-3-yl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 79952933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).