2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide

C8H13N5O2S — CID 62950901

IUPAC2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C8H13N5O2S/c1-15-3-2-10-6(14)4-13-5-11-8(12-13)7(9)16/h5H,2-4H2,1H3,(H2,9,16)(H,10,14)
InChIKeyDMOXQRZSGOGILF-UHFFFAOYSA-N
MW243.29 g/mol
LogP-1.33
Rot. Bonds6

About 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 62950901) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide
PubChem CID62950901
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)Cn1cnc(C(N)=S)n1
InChIInChI=1S/C8H13N5O2S/c1-15-3-2-10-6(14)4-13-5-11-8(12-13)7(9)16/h5H,2-4H2,1H3,(H2,9,16)(H,10,14)
InChIKeyDMOXQRZSGOGILF-UHFFFAOYSA-N
XLogP-1.33
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide (CID 62950901) is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)Cn1cnc(C(N)=S)n1.
What is the InChIKey of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is DMOXQRZSGOGILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-15-3-2-10-6(14)4-13-5-11-8(12-13)7(9)16/h5H,2-4H2,1H3,(H2,9,16)(H,10,14).
What are the key properties of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide?
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 243.29 g/mol, XLogP of -1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 62950901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).