ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C16H21N5O2S2 — CID 2211557

IUPACethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCCCCC2
InChIInChI=1S/C16H21N5O2S2/c1-2-23-15(22)13-11-7-5-3-4-6-8-12(11)25-14(13)19-16(24)20-21-9-17-18-10-21/h9-10H,2-8H2,1H3,(H2,19,20,24)
InChIKeyKUEYMSIKPCFETG-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.12
Rot. Bonds4

About ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 2211557) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID2211557
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Nameethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCCCCC2
InChIInChI=1S/C16H21N5O2S2/c1-2-23-15(22)13-11-7-5-3-4-6-8-12(11)25-14(13)19-16(24)20-21-9-17-18-10-21/h9-10H,2-8H2,1H3,(H2,19,20,24)
InChIKeyKUEYMSIKPCFETG-UHFFFAOYSA-N
XLogP3.12
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 2211557) is ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)Nn2cnnc2)sc2c1CCCCCC2.
What is the InChIKey of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is KUEYMSIKPCFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-2-23-15(22)13-11-7-5-3-4-6-8-12(11)25-14(13)19-16(24)20-21-9-17-18-10-21/h9-10H,2-8H2,1H3,(H2,19,20,24).
What are the key properties of ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 379.51 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,4-triazol-4-ylcarbamothioylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2211557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).