1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea

C18H21F2N3S2 — CID 9155482

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea (PubChem CID 9155482) has the molecular formula C18H21F2N3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea.

Molecular Properties

• Compound Name: 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea
• PubChem CID: 9155482
• Molecular Formula: C18H21F2N3S2
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.11
• IUPAC Name: 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea
• SMILES: CC1(C)[C@H]2CC=C(/C=N\NC(=S)Nc3ccc(SC(F)F)cc3)[C@H]1C2
• InChI: InChI=1S/C18H21F2N3S2/c1-18(2)12-4-3-11(15(18)9-12)10-21-23-17(24)22-13-5-7-14(8-6-13)25-16(19)20/h3,5-8,10,12,15-16H,4,9H2,1-2H3,(H2,22,23,24)/b21-10-/t12-,15+/m0/s1
• InChIKey: PXUAVPICMYRWHS-MGFHSFHSSA-N
• XLogP: 5.27
• TPSA: 36.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	381.52
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea?

The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea (CID 9155482) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea.

What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea?

The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea is CC1(C)[C@H]2CC=C(/C=N\NC(=S)Nc3ccc(SC(F)F)cc3)[C@H]1C2.

What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea?

The InChIKey is PXUAVPICMYRWHS-MGFHSFHSSA-N. The full InChI is InChI=1S/C18H21F2N3S2/c1-18(2)12-4-3-11(15(18)9-12)10-21-23-17(24)22-13-5-7-14(8-6-13)25-16(19)20/h3,5-8,10,12,15-16H,4,9H2,1-2H3,(H2,22,23,24)/b21-10-/t12-,15+/m0/s1.

What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea?

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea has a molecular weight of 381.52 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(Z)-[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]thiourea is sourced from PubChem (CID 9155482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).