2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene

C29H46N4S — CID 144749952

About 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene

2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene (PubChem CID 144749952) has the molecular formula C29H46N4S and a molecular weight of 482.78 g/mol. Its IUPAC name is 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene.

Molecular Properties

• Compound Name: 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene
• PubChem CID: 144749952
• Molecular Formula: C29H46N4S
• Molecular Weight: 482.78 g/mol
• Exact Mass: 482.34
• IUPAC Name: 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene
• SMILES: C=CC.CC.CCC(C)(C)C.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(C)cc2)c2c1sc(C)c2C
• InChI: InChI=1S/C18H20N4S.C6H14.C3H6.C2H6/c1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22(13(4)19)15(20)9-21-17;1-5-6(2,3)4;1-3-2;1-2/h5-8,19-20H,9H2,1-4H3;5H2,1-4H3;3H,1H2,2H3;1-2H3/b19-13+,20-15+
• InChIKey: ZSOBIHCOQFIOBL-FUIVKKSESA-N
• XLogP: 8.97
• TPSA: 63.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.78
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene?

The IUPAC name of 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene (CID 144749952) is 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene.

What is the SMILES notation for 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene?

The canonical SMILES for 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene is C=CC.CC.CCC(C)(C)C.[H]/N=C(\C)N1/C(=N/[H])CN=C(c2ccc(C)cc2)c2c1sc(C)c2C.

What is the InChIKey of 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene?

The InChIKey is ZSOBIHCOQFIOBL-FUIVKKSESA-N. The full InChI is InChI=1S/C18H20N4S.C6H14.C3H6.C2H6/c1-10-5-7-14(8-6-10)17-16-11(2)12(3)23-18(16)22(13(4)19)15(20)9-21-17;1-5-6(2,3)4;1-3-2;1-2/h5-8,19-20H,9H2,1-4H3;5H2,1-4H3;3H,1H2,2H3;1-2H3/b19-13+,20-15+;;;.

What are the key properties of 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene?

2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene has a molecular weight of 482.78 g/mol, XLogP of 8.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylbutane;ethane;1-ethanimidoyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-imine;prop-1-ene is sourced from PubChem (CID 144749952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).