2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide

C12H22N2O2S — CID 113270597

IUPAC2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
SMILESCCC(C)(C(=O)NCCC1CCCO1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-3-12(2,10(13)17)11(15)14-7-6-9-5-4-8-16-9/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyPSLOXEOOXKLYKO-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.37
Rot. Bonds6

About 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide

2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide (PubChem CID 113270597) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
PubChem CID113270597
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
SMILESCCC(C)(C(=O)NCCC1CCCO1)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-3-12(2,10(13)17)11(15)14-7-6-9-5-4-8-16-9/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15)
InChIKeyPSLOXEOOXKLYKO-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.37
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-(oxolan-2-ylmethyl)butanamide
CID 114291851
2-carbamothioyl-N-(2-cyclopentylethyl)-2-methylbutanamide
CID 113270525
N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide
CID 65155302
2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
CID 114292411
2-ethyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 110731236
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
3-(tert-butylamino)-N-[2-(oxolan-2-yl)ethyl]propanamide
CID 54917416
2,2-dimethyl-4-oxo-4-[2-(oxolan-2-yl)ethylamino]butanoic acid
CID 65302675
(2S)-2-amino-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 107569103
(2R)-2-amino-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 103794477
2-[ethyl-[2-(oxolan-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 55123659
2-(N'-hydroxycarbamimidoyl)-N-[2-(oxolan-2-yl)ethyl]pentanamide
CID 76924102

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide?
The IUPAC name of 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide (CID 113270597) is 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide.
What is the SMILES notation for 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide?
The canonical SMILES for 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide is CCC(C)(C(=O)NCCC1CCCO1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide?
The InChIKey is PSLOXEOOXKLYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-3-12(2,10(13)17)11(15)14-7-6-9-5-4-8-16-9/h9H,3-8H2,1-2H3,(H2,13,17)(H,14,15).
What are the key properties of 2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide?
2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide has a molecular weight of 258.39 g/mol, XLogP of 1.37, 6 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-[2-(oxolan-2-yl)ethyl]butanamide is sourced from PubChem (CID 113270597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).