2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid

C14H20N2O2S — CID 115462363

IUPAC2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
SMILESCC(CN(C)Cc1ccccc1CC(=O)O)C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10(14(15)19)8-16(2)9-12-6-4-3-5-11(12)7-13(17)18/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyWDZJTUJXRDHOOP-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.67
Rot. Bonds7

About 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid

2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid (PubChem CID 115462363) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
PubChem CID115462363
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid
SMILESCC(CN(C)Cc1ccccc1CC(=O)O)C(N)=S
InChIInChI=1S/C14H20N2O2S/c1-10(14(15)19)8-16(2)9-12-6-4-3-5-11(12)7-13(17)18/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyWDZJTUJXRDHOOP-UHFFFAOYSA-N
XLogP1.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanethioamide
CID 43175002
2-[2-[[(2-chlorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 115462653
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 62161799
3-[(4-bromo-2-chlorophenyl)methyl-methylamino]-2-methylpropanethioamide
CID 113470998
2-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]phenyl]acetic acid
CID 115462619
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(2-methoxyphenyl)-N-methylacetamide
CID 54992117
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-N-ethyl-2-phenylacetamide
CID 54987956
3-[benzyl(propan-2-yl)amino]-2-methylpropanethioamide
CID 43367666
2-[2-[[2-methylpropyl(pentan-3-yl)amino]methyl]phenyl]acetic acid
CID 115462976

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid (CID 115462363) is 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid is CC(CN(C)Cc1ccccc1CC(=O)O)C(N)=S.
What is the InChIKey of 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid?
The InChIKey is WDZJTUJXRDHOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10(14(15)19)8-16(2)9-12-6-4-3-5-11(12)7-13(17)18/h3-6,10H,7-9H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid?
2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid has a molecular weight of 280.39 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-amino-2-methyl-3-sulfanylidenepropyl)-methylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115462363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).