1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea

C18H16F6N2OS — CID 101377090

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea (PubChem CID 101377090) has the molecular formula C18H16F6N2OS and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
• PubChem CID: 101377090
• Molecular Formula: C18H16F6N2OS
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.09
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
• SMILES: OC[C@H](Cc1ccccc1)NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H16F6N2OS/c19-17(20,21)12-7-13(18(22,23)24)9-14(8-12)25-16(28)26-15(10-27)6-11-4-2-1-3-5-11/h1-5,7-9,15,27H,6,10H2,(H2,25,26,28)/t15-/m0/s1
• InChIKey: QYFHDBMJBUUUIG-HNNXBMFYSA-N
• XLogP: 4.61
• TPSA: 44.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea (CID 101377090) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea is OC[C@H](Cc1ccccc1)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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea?

The InChIKey is QYFHDBMJBUUUIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F6N2OS/c19-17(20,21)12-7-13(18(22,23)24)9-14(8-12)25-16(28)26-15(10-27)6-11-4-2-1-3-5-11/h1-5,7-9,15,27H,6,10H2,(H2,25,26,28)/t15-/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea has a molecular weight of 422.39 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 101377090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).