4-(3-aminopropylamino)thiane-4-carboxylic acid

C9H18N2O2S — CID 114999238

IUPAC4-(3-aminopropylamino)thiane-4-carboxylic acid
SMILESNCCCNC1(C(=O)O)CCSCC1
InChIInChI=1S/C9H18N2O2S/c10-4-1-5-11-9(8(12)13)2-6-14-7-3-9/h11H,1-7,10H2,(H,12,13)
InChIKeyRLISCPLYUYBQFK-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.28
Rot. Bonds5

About 4-(3-aminopropylamino)thiane-4-carboxylic acid

4-(3-aminopropylamino)thiane-4-carboxylic acid (PubChem CID 114999238) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-(3-aminopropylamino)thiane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)thiane-4-carboxylic acid
PubChem CID114999238
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name4-(3-aminopropylamino)thiane-4-carboxylic acid
SMILESNCCCNC1(C(=O)O)CCSCC1
InChIInChI=1S/C9H18N2O2S/c10-4-1-5-11-9(8(12)13)2-6-14-7-3-9/h11H,1-7,10H2,(H,12,13)
InChIKeyRLISCPLYUYBQFK-UHFFFAOYSA-N
XLogP0.28
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2,2-Trifluoroethylamino)thiane-4-carboxylic acid
CID 61320047
4-Ethylsulfanyl-2-methyl-2-(methylamino)butanoic acid
CID 61933439
(3S)-3-tert-butyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 69886884
(3S)-2,2,3-trimethylthiomorpholine-3-carboxylic acid
CID 69887085
(2S)-2-amino-2-methyl-4-methylsulfanylbutanoic acid;2-[(3-amino-3-oxopropyl)amino]acetic acid
CID 87525518
2-(3-Methylpentan-3-ylamino)-3-methylsulfanylpropanoic acid
CID 123645734
1,13-Dithia-9,17-diazaspiro[5.12]octadecane-16-carboxylic acid
CID 152035520
3-Methyl-2-(propan-2-ylamino)-3-propan-2-ylsulfanylbutanoic acid
CID 153389511
4-(Methylamino)thiane-4-carboxylic acid
CID 54857166
2-Methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propylamino)butanoic acid
CID 55111322
2-(Ethylamino)-2-methyl-4-(oxan-4-ylsulfanyl)butanoic acid
CID 55139572
4-(Cyclopentylmethylsulfanyl)-2-methyl-2-(propylamino)butanoic acid
CID 55178119

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylamino)thiane-4-carboxylic acid?
The IUPAC name of 4-(3-aminopropylamino)thiane-4-carboxylic acid (CID 114999238) is 4-(3-aminopropylamino)thiane-4-carboxylic acid.
What is the SMILES notation for 4-(3-aminopropylamino)thiane-4-carboxylic acid?
The canonical SMILES for 4-(3-aminopropylamino)thiane-4-carboxylic acid is NCCCNC1(C(=O)O)CCSCC1.
What is the InChIKey of 4-(3-aminopropylamino)thiane-4-carboxylic acid?
The InChIKey is RLISCPLYUYBQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c10-4-1-5-11-9(8(12)13)2-6-14-7-3-9/h11H,1-7,10H2,(H,12,13).
What are the key properties of 4-(3-aminopropylamino)thiane-4-carboxylic acid?
4-(3-aminopropylamino)thiane-4-carboxylic acid has a molecular weight of 218.32 g/mol, XLogP of 0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)thiane-4-carboxylic acid is sourced from PubChem (CID 114999238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).