2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide

C10H17N5OS — CID 62950721

IUPAC2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C10H17N5OS/c1-3-4-7(2)13-8(16)5-15-6-12-10(14-15)9(11)17/h6-7H,3-5H2,1-2H3,(H2,11,17)(H,13,16)
InChIKeyQWYZHURFCBLVBN-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.22
Rot. Bonds6

About 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide (PubChem CID 62950721) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
PubChem CID62950721
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide
SMILESCCCC(C)NC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C10H17N5OS/c1-3-4-7(2)13-8(16)5-15-6-12-10(14-15)9(11)17/h6-7H,3-5H2,1-2H3,(H2,11,17)(H,13,16)
InChIKeyQWYZHURFCBLVBN-UHFFFAOYSA-N
XLogP0.22
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.22
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-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide?
The IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide (CID 62950721) is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide.
What is the SMILES notation for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide?
The canonical SMILES for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide is CCCC(C)NC(=O)Cn1cnc(C(N)=S)n1.
What is the InChIKey of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide?
The InChIKey is QWYZHURFCBLVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-3-4-7(2)13-8(16)5-15-6-12-10(14-15)9(11)17/h6-7H,3-5H2,1-2H3,(H2,11,17)(H,13,16).
What are the key properties of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide?
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide has a molecular weight of 255.35 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-pentan-2-ylacetamide is sourced from PubChem (CID 62950721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).