2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide

C11H20N2O2S — CID 114291851

IUPAC2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C)(C(=O)NCC1CCCO1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-7-8-5-4-6-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyXXODMTDWENPGLR-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.98
Rot. Bonds5

About 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide

2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 114291851) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
PubChem CID114291851
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
SMILESCCC(C)(C(=O)NCC1CCCO1)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-7-8-5-4-6-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14)
InChIKeyXXODMTDWENPGLR-UHFFFAOYSA-N
XLogP0.98
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 113270597
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
2-amino-2-methyl-N-(oxan-2-ylmethyl)propanamide;hydrochloride
CID 119300308
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-pentylpropanediamide
CID 108960054
2,2-dimethyl-3-(oxan-2-ylmethylamino)-3-oxopropanoic acid
CID 82820907
2,2,3,3,4,4,5,5-octafluoro-N,N'-bis(oxolan-2-ylmethyl)hexanediamide
CID 4206975
3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960062
N-(2,6-diethylphenyl)-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960084
N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide
CID 65155302
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide (CID 114291851) is 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide is CCC(C)(C(=O)NCC1CCCO1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is XXODMTDWENPGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-11(2,9(12)16)10(14)13-7-8-5-4-6-15-8/h8H,3-7H2,1-2H3,(H2,12,16)(H,13,14).
What are the key properties of 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide?
2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 244.36 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 114291851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).