2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid

C10H14N2O3S2 — CID 116697479

IUPAC2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESCSC(C)CCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O3S2/c1-6(16-2)3-4-11-8(13)9-12-7(5-17-9)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15)
InChIKeySAGMPUAPPREOFP-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.71
Rot. Bonds6

About 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid

2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 116697479) has the molecular formula C10H14N2O3S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
PubChem CID116697479
Molecular FormulaC10H14N2O3S2
Molecular Weight274.37 g/mol
Exact Mass274.04
IUPAC Name2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid
SMILESCSC(C)CCNC(=O)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O3S2/c1-6(16-2)3-4-11-8(13)9-12-7(5-17-9)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15)
InChIKeySAGMPUAPPREOFP-UHFFFAOYSA-N
XLogP1.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(E)-pent-3-enyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697444
2-(but-3-enylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697445
2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 114114472
2-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697408
2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696716
2-(2-pyrrolidin-1-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116697328
6-bromo-N-(3-methylsulfanylbutyl)pyridine-2-carboxamide
CID 103916813
2-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116697089
2-[3-(cyclopropylamino)propylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696775
2-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 106106169
2-[(3-methyl-1,2-oxazol-5-yl)methylcarbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696977
2-(3-morpholin-4-ylpropylcarbamoyl)-1,3-thiazole-4-carboxylic acid
CID 116696602

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid (CID 116697479) is 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid is CSC(C)CCNC(=O)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is SAGMPUAPPREOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S2/c1-6(16-2)3-4-11-8(13)9-12-7(5-17-9)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid?
2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 274.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfanylbutylcarbamoyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 116697479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).