2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide

C12H22N2O2S — CID 113270518

IUPAC2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide
SMILESCCC(C)(C(=O)N(C)C1CCOCC1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-4-12(2,10(13)17)11(15)14(3)9-5-7-16-8-6-9/h9H,4-8H2,1-3H3,(H2,13,17)
InChIKeyXEWRTIJHIOBTLD-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.33
Rot. Bonds4

About 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide

2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide (PubChem CID 113270518) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide
PubChem CID113270518
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide
SMILESCCC(C)(C(=O)N(C)C1CCOCC1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-4-12(2,10(13)17)11(15)14(3)9-5-7-16-8-6-9/h9H,4-8H2,1-3H3,(H2,13,17)
InChIKeyXEWRTIJHIOBTLD-UHFFFAOYSA-N
XLogP1.33
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-N-methyl-N-(oxan-4-yl)butanamide
CID 79810217
1-methyl-1-(oxan-4-yl)thiourea
CID 43610988
2-fluoro-N,2-dimethyl-N-(oxan-4-yl)propanamide
CID 130165390
2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide
CID 113270652
2-amino-2-cyclopropyl-N-methyl-N-(oxan-4-yl)propanamide
CID 60867705
N-butyl-2-carbamothioyl-N-cyclopropyl-2-methylbutanamide
CID 114292035
2-methyl-2-[[methyl(oxan-4-yl)amino]methyl]butanoic acid
CID 62271389
3-amino-N-methyl-N-(oxolan-3-yl)-3-sulfanylidenepropanamide
CID 82738625
2-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-methylbutanethioamide
CID 114292277
2,2-dimethyl-5-[methyl(oxan-4-yl)amino]pentanethioamide
CID 65260088
2-carbamothioyl-N-[3-(dimethylamino)propyl]-N,2-dimethylbutanamide
CID 114292308
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanethioamide
CID 114292257

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide (CID 113270518) is 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide is CCC(C)(C(=O)N(C)C1CCOCC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide?
The InChIKey is XEWRTIJHIOBTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-4-12(2,10(13)17)11(15)14(3)9-5-7-16-8-6-9/h9H,4-8H2,1-3H3,(H2,13,17).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide?
2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide has a molecular weight of 258.39 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide is sourced from PubChem (CID 113270518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).