3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid

C15H20N2O2S — CID 82319143

IUPAC3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc(SC#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-12(2)7-9-17(10-8-15(18)19)13-3-5-14(6-4-13)20-11-16/h3-6,12H,7-10H2,1-2H3,(H,18,19)
InChIKeyMEDUCGVQHULPHR-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.59
Rot. Bonds8

About 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid

3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid (PubChem CID 82319143) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid
PubChem CID82319143
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc(SC#N)cc1
InChIInChI=1S/C15H20N2O2S/c1-12(2)7-9-17(10-8-15(18)19)13-3-5-14(6-4-13)20-11-16/h3-6,12H,7-10H2,1-2H3,(H,18,19)
InChIKeyMEDUCGVQHULPHR-UHFFFAOYSA-N
XLogP3.59
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
4-[bis(3-methylbutyl)amino]phenol
CID 57012672
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-[4-acetyl-N-(cyanomethyl)anilino]propanoic acid
CID 82318364
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584

Frequently Asked Questions

What is the IUPAC name of 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid?
The IUPAC name of 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid (CID 82319143) is 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid.
What is the SMILES notation for 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid?
The canonical SMILES for 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid is CC(C)CCN(CCC(=O)O)c1ccc(SC#N)cc1.
What is the InChIKey of 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid?
The InChIKey is MEDUCGVQHULPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-12(2)7-9-17(10-8-15(18)19)13-3-5-14(6-4-13)20-11-16/h3-6,12H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid?
3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid has a molecular weight of 292.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid is sourced from PubChem (CID 82319143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).