1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea

C31H30F2N4S2 — CID 20787802

About 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea

1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea (PubChem CID 20787802) has the molecular formula C31H30F2N4S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
• PubChem CID: 20787802
• Molecular Formula: C31H30F2N4S2
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.19
• IUPAC Name: 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
• SMILES: Cc1cc(Cc2cc(C)c(NC(=S)Nc3ccc(F)cc3)c(C)c2)cc(C)c1NC(=S)Nc1ccc(F)cc1
• InChI: InChI=1S/C31H30F2N4S2/c1-18-13-22(14-19(2)28(18)36-30(38)34-26-9-5-24(32)6-10-26)17-23-15-20(3)29(21(4)16-23)37-31(39)35-27-11-7-25(33)8-12-27/h5-16H,17H2,1-4H3,(H2,34,36,38)(H2,35,37,39)
• InChIKey: YXZJPXDNCGBKGT-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 48.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
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-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea?

The IUPAC name of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea (CID 20787802) is 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea.

What is the SMILES notation for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea?

The canonical SMILES for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea is Cc1cc(Cc2cc(C)c(NC(=S)Nc3ccc(F)cc3)c(C)c2)cc(C)c1NC(=S)Nc1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea?

The InChIKey is YXZJPXDNCGBKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4S2/c1-18-13-22(14-19(2)28(18)36-30(38)34-26-9-5-24(32)6-10-26)17-23-15-20(3)29(21(4)16-23)37-31(39)35-27-11-7-25(33)8-12-27/h5-16H,17H2,1-4H3,(H2,34,36,38)(H2,35,37,39).

What are the key properties of 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea?

1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea has a molecular weight of 560.74 g/mol, XLogP of 8.41, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea is sourced from PubChem (CID 20787802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).