2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid

C9H14N2O2S2 — CID 80568567

IUPAC2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCSCC(C)CNc1nc(C(=O)O)cs1
InChIInChI=1S/C9H14N2O2S2/c1-6(4-14-2)3-10-9-11-7(5-15-9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLXKDLMMPBGGKKG-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.25
Rot. Bonds6

About 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568567) has the molecular formula C9H14N2O2S2 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568567
Molecular FormulaC9H14N2O2S2
Molecular Weight246.36 g/mol
Exact Mass246.05
IUPAC Name2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCSCC(C)CNc1nc(C(=O)O)cs1
InChIInChI=1S/C9H14N2O2S2/c1-6(4-14-2)3-10-9-11-7(5-15-9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyLXKDLMMPBGGKKG-UHFFFAOYSA-N
XLogP2.25
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
2-(3-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 86670251
3-methyl-4-[(4-methyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 81066460
2-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylic acid
CID 106006405
2-(2,2,3,3-tetrafluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106296014
2-[(4-ethylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106900901
2-[(3-methylphenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 80569053
2-[2-(2-methylbutylamino)-1,3-thiazol-4-yl]acetic acid
CID 80576968
ethyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]-1,3-thiazole-4-carboxylate
CID 80568601
2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 84761744
2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 131098912
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid (CID 80568567) is 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid is CSCC(C)CNc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LXKDLMMPBGGKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S2/c1-6(4-14-2)3-10-9-11-7(5-15-9)8(12)13/h5-6H,3-4H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 246.36 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-3-methylsulfanylpropyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).