[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid

C14H22N2O3S — CID 142164465

IUPAC[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid
SMILESCNC(C)C(O)Nc1c(C)cc(COC(=O)S)cc1C
InChIInChI=1S/C14H22N2O3S/c1-8-5-11(7-19-14(18)20)6-9(2)12(8)16-13(17)10(3)15-4/h5-6,10,13,15-17H,7H2,1-4H3,(H,18,20)
InChIKeyJCQYXHYZRGDLDH-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.21
Rot. Bonds6

About [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid

[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid (PubChem CID 142164465) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid.

Molecular Properties

Compound Name[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid
PubChem CID142164465
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid
SMILESCNC(C)C(O)Nc1c(C)cc(COC(=O)S)cc1C
InChIInChI=1S/C14H22N2O3S/c1-8-5-11(7-19-14(18)20)6-9(2)12(8)16-13(17)10(3)15-4/h5-6,10,13,15-17H,7H2,1-4H3,(H,18,20)
InChIKeyJCQYXHYZRGDLDH-UHFFFAOYSA-N
XLogP2.21
TPSA70.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
CID 59656979
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
CID 59656956
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
CID 89319204
CID 89319204
CID 89319261
CID 89319261
2-(4-bromo-2,6-dimethylanilino)-N-methylpropanamide
CID 43116694
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403
[4-(methylamino)phenyl]methyl 2-sulfanylpropanoate
CID 139308060
1-(2,4,6-trimethylanilino)ethanol
CID 160916728

Frequently Asked Questions

What is the IUPAC name of [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid?
The IUPAC name of [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid (CID 142164465) is [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid.
What is the SMILES notation for [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid?
The canonical SMILES for [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid is CNC(C)C(O)Nc1c(C)cc(COC(=O)S)cc1C.
What is the InChIKey of [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid?
The InChIKey is JCQYXHYZRGDLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-8-5-11(7-19-14(18)20)6-9(2)12(8)16-13(17)10(3)15-4/h5-6,10,13,15-17H,7H2,1-4H3,(H,18,20).
What are the key properties of [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid?
[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid has a molecular weight of 298.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid is sourced from PubChem (CID 142164465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).