2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid

C11H16N2O3S2 — CID 113494919

IUPAC2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCC(CSC)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-3-7(6-17-2)12-11(16)13-9-8(10(14)15)4-5-18-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNJJFNIUNGBCSMD-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.71
Rot. Bonds6

About 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid

2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid (PubChem CID 113494919) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
PubChem CID113494919
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
SMILESCCC(CSC)NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C11H16N2O3S2/c1-3-7(6-17-2)12-11(16)13-9-8(10(14)15)4-5-18-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyNJJFNIUNGBCSMD-UHFFFAOYSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenylpropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63114756
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 112662438
2-(5-methylhexan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113828
2-(4-hydroxybutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 83186689
2-[1-(diethylamino)propan-2-ylcarbamoylamino]thiophene-3-carboxylic acid
CID 63114786
2-(3,3-dimethylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113457894
2-(1-methoxypropan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 55178855
2-[[(1R)-1-thiophen-2-ylethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81409009
2-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoylamino]thiophene-3-carboxylic acid
CID 63114207
2-[[(1R)-1-(4-methylphenyl)ethyl]carbamoylamino]thiophene-3-carboxylic acid
CID 81349543
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114238
2-[[butan-2-yl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114027

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The IUPAC name of 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid (CID 113494919) is 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The canonical SMILES for 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid is CCC(CSC)NC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
The InChIKey is NJJFNIUNGBCSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-3-7(6-17-2)12-11(16)13-9-8(10(14)15)4-5-18-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid?
2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid has a molecular weight of 288.39 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid is sourced from PubChem (CID 113494919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).