1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene

C27H43BrN4OS2 — CID 142830647

About 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene

1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene (PubChem CID 142830647) has the molecular formula C27H43BrN4OS2 and a molecular weight of 583.71 g/mol. Its IUPAC name is 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene.

Molecular Properties

• Compound Name: 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene
• PubChem CID: 142830647
• Molecular Formula: C27H43BrN4OS2
• Molecular Weight: 583.71 g/mol
• Exact Mass: 582.21
• IUPAC Name: 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene
• SMILES: C/C=C\C.CC(COc1ccc(NC(=S)/N=C(\N)SCC23CCCC=C2C3)cc1)N(C)C.CCBr
• InChI: InChI=1S/C21H30N4OS2.C4H8.C2H5Br/c1-15(25(2)3)13-26-18-9-7-17(8-10-18)23-20(27)24-19(22)28-14-21-11-5-4-6-16(21)12-21;1-3-4-2;1-2-3/h6-10,15H,4-5,11-14H2,1-3H3,(H3,22,23,24,27);3-4H,1-2H3;2H2,1H3/b;4-3-
• InChIKey: XOVVPPKABJTMFW-LWFKIUJUSA-N
• XLogP: 7.24
• TPSA: 62.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene?

The IUPAC name of 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene (CID 142830647) is 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene.

What is the SMILES notation for 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene?

The canonical SMILES for 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene is C/C=C\C.CC(COc1ccc(NC(=S)/N=C(\N)SCC23CCCC=C2C3)cc1)N(C)C.CCBr.

What is the InChIKey of 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene?

The InChIKey is XOVVPPKABJTMFW-LWFKIUJUSA-N. The full InChI is InChI=1S/C21H30N4OS2.C4H8.C2H5Br/c1-15(25(2)3)13-26-18-9-7-17(8-10-18)23-20(27)24-19(22)28-14-21-11-5-4-6-16(21)12-21;1-3-4-2;1-2-3/h6-10,15H,4-5,11-14H2,1-3H3,(H3,22,23,24,27);3-4H,1-2H3;2H2,1H3/b;4-3-;.

What are the key properties of 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene?

1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene has a molecular weight of 583.71 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[4.1.0]hept-5-enylmethyl N'-[[4-[2-(dimethylamino)propoxy]phenyl]carbamothioyl]carbamimidothioate;bromoethane;(Z)-but-2-ene is sourced from PubChem (CID 142830647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).