2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide

C10H15N5OS — CID 62950723

IUPAC2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)Cn1cnc(C(N)=S)n1)C1CC1
InChIInChI=1S/C10H15N5OS/c1-2-15(7-3-4-7)8(16)5-14-6-12-10(13-14)9(11)17/h6-7H,2-5H2,1H3,(H2,11,17)
InChIKeyAICCZCGAJFADSC-UHFFFAOYSA-N
MW253.33 g/mol
LogP-0.08
Rot. Bonds5

About 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide

2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide (PubChem CID 62950723) has the molecular formula C10H15N5OS and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide.

Molecular Properties

Compound Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide
PubChem CID62950723
Molecular FormulaC10H15N5OS
Molecular Weight253.33 g/mol
Exact Mass253.10
IUPAC Name2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide
SMILESCCN(C(=O)Cn1cnc(C(N)=S)n1)C1CC1
InChIInChI=1S/C10H15N5OS/c1-2-15(7-3-4-7)8(16)5-14-6-12-10(13-14)9(11)17/h6-7H,2-5H2,1H3,(H2,11,17)
InChIKeyAICCZCGAJFADSC-UHFFFAOYSA-N
XLogP-0.08
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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-cyclopropyl-N-ethylacetamide?
The IUPAC name of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide (CID 62950723) is 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide.
What is the SMILES notation for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide?
The canonical SMILES for 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide is CCN(C(=O)Cn1cnc(C(N)=S)n1)C1CC1.
What is the InChIKey of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide?
The InChIKey is AICCZCGAJFADSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5OS/c1-2-15(7-3-4-7)8(16)5-14-6-12-10(13-14)9(11)17/h6-7H,2-5H2,1H3,(H2,11,17).
What are the key properties of 2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide?
2-(3-carbamothioyl-1,2,4-triazol-1-yl)-N-cyclopropyl-N-ethylacetamide has a molecular weight of 253.33 g/mol, XLogP of -0.08, 5 rotatable bonds, 1 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-cyclopropyl-N-ethylacetamide is sourced from PubChem (CID 62950723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).