2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide

C9H18N2O2S — CID 114291986

IUPAC2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide
SMILESCCC(C)(C(=O)N(C)CCO)C(N)=S
InChIInChI=1S/C9H18N2O2S/c1-4-9(2,7(10)14)8(13)11(3)5-6-12/h12H,4-6H2,1-3H3,(H2,10,14)
InChIKeyXAABWLMHBBGJSU-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.14
Rot. Bonds5

About 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide

2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide (PubChem CID 114291986) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide
PubChem CID114291986
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide
SMILESCCC(C)(C(=O)N(C)CCO)C(N)=S
InChIInChI=1S/C9H18N2O2S/c1-4-9(2,7(10)14)8(13)11(3)5-6-12/h12H,4-6H2,1-3H3,(H2,10,14)
InChIKeyXAABWLMHBBGJSU-UHFFFAOYSA-N
XLogP0.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide (CID 114291986) is 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide is CCC(C)(C(=O)N(C)CCO)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide?
The InChIKey is XAABWLMHBBGJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-4-9(2,7(10)14)8(13)11(3)5-6-12/h12H,4-6H2,1-3H3,(H2,10,14).
What are the key properties of 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide?
2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide has a molecular weight of 218.32 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide is sourced from PubChem (CID 114291986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).