N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide

C11H21N3O2S — CID 106345624

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(C(N)=S)C(C)C)C(N)=O
InChIInChI=1S/C11H21N3O2S/c1-5(2)7(10(13)17)11(16)14-8(6(3)4)9(12)15/h5-8H,1-4H3,(H2,12,15)(H2,13,17)(H,14,16)
InChIKeyWZPAUOLKFWVFFH-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.17
Rot. Bonds6

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide (PubChem CID 106345624) has the molecular formula C11H21N3O2S and a molecular weight of 259.38 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
PubChem CID106345624
Molecular FormulaC11H21N3O2S
Molecular Weight259.38 g/mol
Exact Mass259.14
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(C(N)=S)C(C)C)C(N)=O
InChIInChI=1S/C11H21N3O2S/c1-5(2)7(10(13)17)11(16)14-8(6(3)4)9(12)15/h5-8H,1-4H3,(H2,12,15)(H2,13,17)(H,14,16)
InChIKeyWZPAUOLKFWVFFH-UHFFFAOYSA-N
XLogP0.17
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
2-(aminocarbamothioylamino)-3-methylbutanamide
CID 106346207
3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
CID 106344675
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
3-methyl-2-(propanoylamino)butanamide
CID 22574980
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
2-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-methylbutanamide
CID 106344993
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
2-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564576
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-carbamothioylcyclopropane-1-carboxamide
CID 106345625

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide (CID 106345624) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide is CC(C)C(NC(=O)C(C(N)=S)C(C)C)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide?
The InChIKey is WZPAUOLKFWVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-5(2)7(10(13)17)11(16)14-8(6(3)4)9(12)15/h5-8H,1-4H3,(H2,12,15)(H2,13,17)(H,14,16).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide has a molecular weight of 259.38 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide is sourced from PubChem (CID 106345624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).