cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide

C25H34N4O3S2 — CID 154668003

About cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide

cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide (PubChem CID 154668003) has the molecular formula C25H34N4O3S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide.

Molecular Properties

• Compound Name: cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide
• PubChem CID: 154668003
• Molecular Formula: C25H34N4O3S2
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.21
• IUPAC Name: cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide
• SMILES: C=S(C)n1ccc(C(=O)NCC)c1.O=CNc1nc(-c2ccccc2)cs1.OC1CCCCC1
• InChI: InChI=1S/C10H8N2OS.C9H14N2OS.C6H12O/c13-7-11-10-12-9(6-14-10)8-4-2-1-3-5-8;1-4-10-9(12)8-5-6-11(7-8)13(2)3;7-6-4-2-1-3-5-6/h1-7H,(H,11,12,13);5-7H,2,4H2,1,3H3,(H,10,12);6-7H,1-5H2
• InChIKey: FEVJVVZKGYTUFA-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide?

The IUPAC name of cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide (CID 154668003) is cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide.

What is the SMILES notation for cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide?

The canonical SMILES for cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide is C=S(C)n1ccc(C(=O)NCC)c1.O=CNc1nc(-c2ccccc2)cs1.OC1CCCCC1.

What is the InChIKey of cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide?

The InChIKey is FEVJVVZKGYTUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS.C9H14N2OS.C6H12O/c13-7-11-10-12-9(6-14-10)8-4-2-1-3-5-8;1-4-10-9(12)8-5-6-11(7-8)13(2)3;7-6-4-2-1-3-5-6/h1-7H,(H,11,12,13);5-7H,2,4H2,1,3H3,(H,10,12);6-7H,1-5H2.

What are the key properties of cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide?

cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide has a molecular weight of 502.71 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexanol;N-ethyl-1-[methyl(methylidene)-λ4-sulfanyl]pyrrole-3-carboxamide;N-(4-phenyl-1,3-thiazol-2-yl)formamide is sourced from PubChem (CID 154668003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).