1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

C30H35F3N6OS — CID 154449862

About 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea

1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (PubChem CID 154449862) has the molecular formula C30H35F3N6OS and a molecular weight of 584.71 g/mol. Its IUPAC name is 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• PubChem CID: 154449862
• Molecular Formula: C30H35F3N6OS
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.25
• IUPAC Name: 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea
• SMILES: CCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(C)C
• InChI: InChI=1S/C30H35F3N6OS/c1-4-13-37-29(41)39(18-23-7-5-6-8-25(23)30(31,32)33)28(35)27(20(2)3)26(40)14-24-16-36-19-38(24)17-22-11-9-21(15-34)10-12-22/h5-12,16,19-20,27-28H,4,13-14,17-18,35H2,1-3H3,(H,37,41)/t27-,28?/m1/s1
• InChIKey: RWSSUEVMCDRMNI-QXPUDEPPSA-N
• XLogP: 5.28
• TPSA: 99.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The IUPAC name of 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea (CID 154449862) is 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea.

What is the SMILES notation for 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The canonical SMILES for 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is CCCNC(=S)N(Cc1ccccc1C(F)(F)F)C(N)[C@@H](C(=O)Cc1cncn1Cc1ccc(C#N)cc1)C(C)C.

What is the InChIKey of 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

The InChIKey is RWSSUEVMCDRMNI-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H35F3N6OS/c1-4-13-37-29(41)39(18-23-7-5-6-8-25(23)30(31,32)33)28(35)27(20(2)3)26(40)14-24-16-36-19-38(24)17-22-11-9-21(15-34)10-12-22/h5-12,16,19-20,27-28H,4,13-14,17-18,35H2,1-3H3,(H,37,41)/t27-,28?/m1/s1.

What are the key properties of 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea?

1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea has a molecular weight of 584.71 g/mol, XLogP of 5.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-amino-4-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-3-oxo-2-propan-2-ylbutyl]-3-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 154449862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).