N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide

C26H39F2N3S — CID 134383351

About N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide

N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide (PubChem CID 134383351) has the molecular formula C26H39F2N3S and a molecular weight of 463.68 g/mol. Its IUPAC name is N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide.

Molecular Properties

• Compound Name: N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide
• PubChem CID: 134383351
• Molecular Formula: C26H39F2N3S
• Molecular Weight: 463.68 g/mol
• Exact Mass: 463.28
• IUPAC Name: N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide
• SMILES: CCC(C)/N=C(\N)c1c(C)ccc(C2CCC(SNC3CCC(F)(F)CC3)C=C2C)c1C
• InChI: InChI=1S/C26H39F2N3S/c1-6-18(4)30-25(29)24-16(2)7-9-23(19(24)5)22-10-8-21(15-17(22)3)32-31-20-11-13-26(27,28)14-12-20/h7,9,15,18,20-22,31H,6,8,10-14H2,1-5H3,(H2,29,30)
• InChIKey: FHBCYQIZDTXUAD-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 50.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.68
LogP ≤ 5	6.82
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide?

The IUPAC name of N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide (CID 134383351) is N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide.

What is the SMILES notation for N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide?

The canonical SMILES for N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide is CCC(C)/N=C(\N)c1c(C)ccc(C2CCC(SNC3CCC(F)(F)CC3)C=C2C)c1C.

What is the InChIKey of N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide?

The InChIKey is FHBCYQIZDTXUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F2N3S/c1-6-18(4)30-25(29)24-16(2)7-9-23(19(24)5)22-10-8-21(15-17(22)3)32-31-20-11-13-26(27,28)14-12-20/h7,9,15,18,20-22,31H,6,8,10-14H2,1-5H3,(H2,29,30).

What are the key properties of N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide?

N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide has a molecular weight of 463.68 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-butan-2-yl-3-[4-[(4,4-difluorocyclohexyl)amino]sulfanyl-2-methylcyclohex-2-en-1-yl]-2,6-dimethylbenzenecarboximidamide is sourced from PubChem (CID 134383351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).