2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide

C13H26N2O2S — CID 113270576

IUPAC2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CCO)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H26N2O2S/c1-5-10(6-2)15(8-9-16)12(17)13(4,7-3)11(14)18/h10,16H,5-9H2,1-4H3,(H2,14,18)
InChIKeyVZMBKOBSYDAKBB-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.70
Rot. Bonds8

About 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide

2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide (PubChem CID 113270576) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide
PubChem CID113270576
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide
SMILESCCC(CC)N(CCO)C(=O)C(C)(CC)C(N)=S
InChIInChI=1S/C13H26N2O2S/c1-5-10(6-2)15(8-9-16)12(17)13(4,7-3)11(14)18/h10,16H,5-9H2,1-4H3,(H2,14,18)
InChIKeyVZMBKOBSYDAKBB-UHFFFAOYSA-N
XLogP1.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.70
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)-2-methyl-N-pentan-3-ylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide (CID 113270576) is 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide is CCC(CC)N(CCO)C(=O)C(C)(CC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide?
The InChIKey is VZMBKOBSYDAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-5-10(6-2)15(8-9-16)12(17)13(4,7-3)11(14)18/h10,16H,5-9H2,1-4H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide?
2-carbamothioyl-N-(2-hydroxyethyl)-2-methyl-N-pentan-3-ylbutanamide has a molecular weight of 274.43 g/mol, XLogP of 1.70, 8 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)-2-methyl-N-pentan-3-ylbutanamide is sourced from PubChem (CID 113270576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).