2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide

C9H14N4OS2 — CID 114912652

IUPAC2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide
SMILESCCC(CC)(C(=O)Nc1cnns1)C(N)=S
InChIInChI=1S/C9H14N4OS2/c1-3-9(4-2,7(10)15)8(14)12-6-5-11-13-16-6/h5H,3-4H2,1-2H3,(H2,10,15)(H,12,14)
InChIKeyDPZWFIRNXVFOCD-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.57
Rot. Bonds5

About 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide

2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide (PubChem CID 114912652) has the molecular formula C9H14N4OS2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide
PubChem CID114912652
Molecular FormulaC9H14N4OS2
Molecular Weight258.37 g/mol
Exact Mass258.06
IUPAC Name2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide
SMILESCCC(CC)(C(=O)Nc1cnns1)C(N)=S
InChIInChI=1S/C9H14N4OS2/c1-3-9(4-2,7(10)15)8(14)12-6-5-11-13-16-6/h5H,3-4H2,1-2H3,(H2,10,15)(H,12,14)
InChIKeyDPZWFIRNXVFOCD-UHFFFAOYSA-N
XLogP1.57
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-ethyl-N-(thiadiazol-5-yl)butanamide?
The IUPAC name of 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide (CID 114912652) is 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide.
What is the SMILES notation for 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide?
The canonical SMILES for 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide is CCC(CC)(C(=O)Nc1cnns1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide?
The InChIKey is DPZWFIRNXVFOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS2/c1-3-9(4-2,7(10)15)8(14)12-6-5-11-13-16-6/h5H,3-4H2,1-2H3,(H2,10,15)(H,12,14).
What are the key properties of 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide?
2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide has a molecular weight of 258.37 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-2-ethyl-N-(thiadiazol-5-yl)butanamide is sourced from PubChem (CID 114912652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).