2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide

C11H22N2O3S2 — CID 79550769

IUPAC2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
SMILESCC(C)C(C(=O)NCC(C)(C)S(C)(=O)=O)C(N)=S
InChIInChI=1S/C11H22N2O3S2/c1-7(2)8(9(12)17)10(14)13-6-11(3,4)18(5,15)16/h7-8H,6H2,1-5H3,(H2,12,17)(H,13,14)
InChIKeyULNWCZOVUDBBMF-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.48
Rot. Bonds6

About 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide

2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide (PubChem CID 79550769) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
PubChem CID79550769
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
SMILESCC(C)C(C(=O)NCC(C)(C)S(C)(=O)=O)C(N)=S
InChIInChI=1S/C11H22N2O3S2/c1-7(2)8(9(12)17)10(14)13-6-11(3,4)18(5,15)16/h7-8H,6H2,1-5H3,(H2,12,17)(H,13,14)
InChIKeyULNWCZOVUDBBMF-UHFFFAOYSA-N
XLogP0.48
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(2,2-dimethylbutyl)-3-methylbutanamide
CID 103461803
(2S)-2-amino-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79551034
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79563378
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
CID 79550317
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
3-amino-2,2-dimethyl-N-(2-methyl-2-methylsulfonylpropyl)propanamide
CID 79563054

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The IUPAC name of 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide (CID 79550769) is 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The canonical SMILES for 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide is CC(C)C(C(=O)NCC(C)(C)S(C)(=O)=O)C(N)=S.
What is the InChIKey of 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
The InChIKey is ULNWCZOVUDBBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-7(2)8(9(12)17)10(14)13-6-11(3,4)18(5,15)16/h7-8H,6H2,1-5H3,(H2,12,17)(H,13,14).
What are the key properties of 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide?
2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide has a molecular weight of 294.44 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide is sourced from PubChem (CID 79550769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).