2-carbamothioyl-N-(2-methoxypropyl)butanamide

C9H18N2O2S — CID 102698233

IUPAC2-carbamothioyl-N-(2-methoxypropyl)butanamide
SMILESCCC(C(=O)NCC(C)OC)C(N)=S
InChIInChI=1S/C9H18N2O2S/c1-4-7(8(10)14)9(12)11-5-6(2)13-3/h6-7H,4-5H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyRJQJOFKQTKOIRV-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.45
Rot. Bonds6

About 2-carbamothioyl-N-(2-methoxypropyl)butanamide

2-carbamothioyl-N-(2-methoxypropyl)butanamide (PubChem CID 102698233) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-carbamothioyl-N-(2-methoxypropyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(2-methoxypropyl)butanamide
PubChem CID102698233
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-carbamothioyl-N-(2-methoxypropyl)butanamide
SMILESCCC(C(=O)NCC(C)OC)C(N)=S
InChIInChI=1S/C9H18N2O2S/c1-4-7(8(10)14)9(12)11-5-6(2)13-3/h6-7H,4-5H2,1-3H3,(H2,10,14)(H,11,12)
InChIKeyRJQJOFKQTKOIRV-UHFFFAOYSA-N
XLogP0.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.45
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-N-(2-propan-2-yloxyethyl)butanamide
CID 104761678
2-methoxypropylthiourea
CID 102697400
N-(2-methoxypropyl)-2-sulfanylpropanamide
CID 107036659
N-(2-methoxypropyl)acetamide
CID 90876780
2-carbamothioyl-N-[2-(dimethylsulfamoyl)ethyl]butanamide
CID 106338828
2-amino-4-methoxy-N-(2-methoxypropyl)butanamide
CID 102695104
2-amino-N-(2-methoxypropyl)pent-4-ynamide
CID 102694961
N-(2-methoxypropyl)-2-oxopropanamide
CID 20671651
2-amino-N-(2-methoxypropyl)-4-methylsulfonylbutanamide
CID 102694855
3-amino-N-(2-methoxypropyl)butanamide
CID 102695030
2-carbamothioyl-N-(2-propan-2-yloxyethyl)pentanamide
CID 104761692
6-amino-4-ethyl-N-(2-methoxypropyl)hexanamide
CID 102694994

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(2-methoxypropyl)butanamide?
The IUPAC name of 2-carbamothioyl-N-(2-methoxypropyl)butanamide (CID 102698233) is 2-carbamothioyl-N-(2-methoxypropyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N-(2-methoxypropyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N-(2-methoxypropyl)butanamide is CCC(C(=O)NCC(C)OC)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(2-methoxypropyl)butanamide?
The InChIKey is RJQJOFKQTKOIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-4-7(8(10)14)9(12)11-5-6(2)13-3/h6-7H,4-5H2,1-3H3,(H2,10,14)(H,11,12).
What are the key properties of 2-carbamothioyl-N-(2-methoxypropyl)butanamide?
2-carbamothioyl-N-(2-methoxypropyl)butanamide has a molecular weight of 218.32 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(2-methoxypropyl)butanamide is sourced from PubChem (CID 102698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).