2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid

C12H18N2O3S2 — CID 112662438

IUPAC2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-4-8(7-18-3)14(2)12(17)13-10-9(11(15)16)5-6-19-10/h5-6,8H,4,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyIWDVJXSAGDSLOV-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.05
Rot. Bonds6

About 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid

2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid (PubChem CID 112662438) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
PubChem CID112662438
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid
SMILESCCC(CSC)N(C)C(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C12H18N2O3S2/c1-4-8(7-18-3)14(2)12(17)13-10-9(11(15)16)5-6-19-10/h5-6,8H,4,7H2,1-3H3,(H,13,17)(H,15,16)
InChIKeyIWDVJXSAGDSLOV-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[butan-2-yl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114027
2-(1-methylsulfanylbutan-2-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 113494919
5-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 115986547
2-[[methyl(2-methylpropyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114025
2-[[methyl(1-thiophen-2-ylethyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114407
2-(dipropylcarbamoylamino)thiophene-3-carboxylic acid
CID 63113469
2-[[ethyl(propyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63113991
2-[[2,2-dimethylpropyl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 63114709
2-[[(2-amino-2-oxoethyl)-methylcarbamoyl]amino]thiophene-3-carboxylic acid
CID 63113966
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
2-[[cyclopropylmethyl(methyl)carbamoyl]amino]thiophene-3-carboxylic acid
CID 55168036
3-(5-fluoro-2-pyridinyl)-1-methyl-1-[(2S)-1-methylsulfanylbutan-2-yl]urea
CID 99600049

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid (CID 112662438) is 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid is CCC(CSC)N(C)C(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
The InChIKey is IWDVJXSAGDSLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-4-8(7-18-3)14(2)12(17)13-10-9(11(15)16)5-6-19-10/h5-6,8H,4,7H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid?
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 112662438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).