2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide

C18H23N3O2S2 — CID 5077666

IUPAC2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H23N3O2S2/c1-23-10-9-19-17(22)12-20-18(24)21(14-16-8-5-11-25-16)13-15-6-3-2-4-7-15/h2-8,11H,9-10,12-14H2,1H3,(H,19,22)(H,20,24)
InChIKeyJAGIGXNZTFWINJ-UHFFFAOYSA-N
MW377.54 g/mol
LogP2.39
Rot. Bonds9

About 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide

2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 5077666) has the molecular formula C18H23N3O2S2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID5077666
Molecular FormulaC18H23N3O2S2
Molecular Weight377.54 g/mol
Exact Mass377.12
IUPAC Name2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C18H23N3O2S2/c1-23-10-9-19-17(22)12-20-18(24)21(14-16-8-5-11-25-16)13-15-6-3-2-4-7-15/h2-8,11H,9-10,12-14H2,1H3,(H,19,22)(H,20,24)
InChIKeyJAGIGXNZTFWINJ-UHFFFAOYSA-N
XLogP2.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide (CID 5077666) is 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CNC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is JAGIGXNZTFWINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S2/c1-23-10-9-19-17(22)12-20-18(24)21(14-16-8-5-11-25-16)13-15-6-3-2-4-7-15/h2-8,11H,9-10,12-14H2,1H3,(H,19,22)(H,20,24).
What are the key properties of 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide?
2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 377.54 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 5077666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).