2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide

C20H33N3OS2 — CID 24761560

IUPAC2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide
SMILESCCCCCCNC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C20H33N3OS2/c1-2-3-4-8-13-21-19(24)15-22-20(25)23(16-18-12-9-14-26-18)17-10-6-5-7-11-17/h9,12,14,17H,2-8,10-11,13,15-16H2,1H3,(H,21,24)(H,22,25)
InChIKeyICTMGDKLQFFXBT-UHFFFAOYSA-N
MW395.64 g/mol
LogP4.45
Rot. Bonds10

About 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide

2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide (PubChem CID 24761560) has the molecular formula C20H33N3OS2 and a molecular weight of 395.64 g/mol. Its IUPAC name is 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide.

Molecular Properties

Compound Name2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide
PubChem CID24761560
Molecular FormulaC20H33N3OS2
Molecular Weight395.64 g/mol
Exact Mass395.21
IUPAC Name2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide
SMILESCCCCCCNC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C20H33N3OS2/c1-2-3-4-8-13-21-19(24)15-22-20(25)23(16-18-12-9-14-26-18)17-10-6-5-7-11-17/h9,12,14,17H,2-8,10-11,13,15-16H2,1H3,(H,21,24)(H,22,25)
InChIKeyICTMGDKLQFFXBT-UHFFFAOYSA-N
XLogP4.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide?
The IUPAC name of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide (CID 24761560) is 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide.
What is the SMILES notation for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide?
The canonical SMILES for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide is CCCCCCNC(=O)CNC(=S)N(Cc1cccs1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide?
The InChIKey is ICTMGDKLQFFXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3OS2/c1-2-3-4-8-13-21-19(24)15-22-20(25)23(16-18-12-9-14-26-18)17-10-6-5-7-11-17/h9,12,14,17H,2-8,10-11,13,15-16H2,1H3,(H,21,24)(H,22,25).
What are the key properties of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide?
2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide has a molecular weight of 395.64 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-hexylacetamide is sourced from PubChem (CID 24761560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).