acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane

C22H35N3S — CID 165143201

About acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane

acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane (PubChem CID 165143201) has the molecular formula C22H35N3S and a molecular weight of 373.61 g/mol. Its IUPAC name is acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane.

Molecular Properties

• Compound Name: acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane
• PubChem CID: 165143201
• Molecular Formula: C22H35N3S
• Molecular Weight: 373.61 g/mol
• Exact Mass: 373.26
• IUPAC Name: acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane
• SMILES: C#C.C/C=C(\C=C(C)\N=C(/N)c1csc2c1CCNC2)C(C)(C)C.CC
• InChI: InChI=1S/C18H27N3S.C2H6.C2H2/c1-6-13(18(3,4)5)9-12(2)21-17(19)15-11-22-16-10-20-8-7-14(15)16;2*1-2/h6,9,11,20H,7-8,10H2,1-5H3,(H2,19,21);1-2H3;1-2H/b12-9+,13-6+
• InChIKey: SWXPQBZZWVMTHH-IAKAUJJXSA-N
• XLogP: 5.27
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.61
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane?

The IUPAC name of acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane (CID 165143201) is acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane.

What is the SMILES notation for acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane?

The canonical SMILES for acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane is C#C.C/C=C(\C=C(C)\N=C(/N)c1csc2c1CCNC2)C(C)(C)C.CC.

What is the InChIKey of acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane?

The InChIKey is SWXPQBZZWVMTHH-IAKAUJJXSA-N. The full InChI is InChI=1S/C18H27N3S.C2H6.C2H2/c1-6-13(18(3,4)5)9-12(2)21-17(19)15-11-22-16-10-20-8-7-14(15)16;2*1-2/h6,9,11,20H,7-8,10H2,1-5H3,(H2,19,21);1-2H3;1-2H/b12-9+,13-6+;;.

What are the key properties of acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane?

acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane has a molecular weight of 373.61 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;N'-[(2E,4E)-4-tert-butylhexa-2,4-dien-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboximidamide;ethane is sourced from PubChem (CID 165143201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).