2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid

C12H23N3O3S — CID 66444010

IUPAC2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(CNC(=O)N1CCSCC1CC(=O)O)N(C)C
InChIInChI=1S/C12H23N3O3S/c1-9(14(2)3)7-13-12(18)15-4-5-19-8-10(15)6-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyBYQXAYQJPRANGG-UHFFFAOYSA-N
MW289.40 g/mol
LogP0.54
Rot. Bonds5

About 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444010) has the molecular formula C12H23N3O3S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444010
Molecular FormulaC12H23N3O3S
Molecular Weight289.40 g/mol
Exact Mass289.15
IUPAC Name2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(CNC(=O)N1CCSCC1CC(=O)O)N(C)C
InChIInChI=1S/C12H23N3O3S/c1-9(14(2)3)7-13-12(18)15-4-5-19-8-10(15)6-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyBYQXAYQJPRANGG-UHFFFAOYSA-N
XLogP0.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66445368
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66444010) is 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is CC(CNC(=O)N1CCSCC1CC(=O)O)N(C)C.
What is the InChIKey of 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is BYQXAYQJPRANGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3S/c1-9(14(2)3)7-13-12(18)15-4-5-19-8-10(15)6-11(16)17/h9-10H,4-8H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).