1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea

C36H46F12N7S2+ — CID 56649835

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea (PubChem CID 56649835) has the molecular formula C36H46F12N7S2+ and a molecular weight of 868.92 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea
• PubChem CID: 56649835
• Molecular Formula: C36H46F12N7S2+
• Molecular Weight: 868.92 g/mol
• Exact Mass: 868.31
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea
• SMILES: CC(C)[C@@H](CCNC(NCC[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)=[N+]1CCCCC1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C36H45F12N7S2/c1-20(2)28(53-31(56)51-26-16-22(33(37,38)39)14-23(17-26)34(40,41)42)8-10-49-30(55-12-6-5-7-13-55)50-11-9-29(21(3)4)54-32(57)52-27-18-24(35(43,44)45)15-25(19-27)36(46,47)48/h14-21,28-29H,5-13H2,1-4H3,(H5,49,50,51,52,53,54,56,57)/p+1/t28-,29-/m1/s1
• InChIKey: OTZYIZFNRJZXES-FQLXRVMXSA-O
• XLogP: 9.60
• TPSA: 75.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.92
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea (CID 56649835) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea is CC(C)[C@@H](CCNC(NCC[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)C)=[N+]1CCCCC1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea?

The InChIKey is OTZYIZFNRJZXES-FQLXRVMXSA-O. The full InChI is InChI=1S/C36H45F12N7S2/c1-20(2)28(53-31(56)51-26-16-22(33(37,38)39)14-23(17-26)34(40,41)42)8-10-49-30(55-12-6-5-7-13-55)50-11-9-29(21(3)4)54-32(57)52-27-18-24(35(43,44)45)15-25(19-27)36(46,47)48/h14-21,28-29H,5-13H2,1-4H3,(H5,49,50,51,52,53,54,56,57)/p+1/t28-,29-/m1/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea has a molecular weight of 868.92 g/mol, XLogP of 9.60, 12 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R)-1-[[[[(3R)-3-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-4-methylpentyl]amino]-piperidin-1-ium-1-ylidenemethyl]amino]-4-methylpentan-3-yl]thiourea is sourced from PubChem (CID 56649835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).