1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

C30H30FN7S2 — CID 100787232

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (PubChem CID 100787232) has the molecular formula C30H30FN7S2 and a molecular weight of 571.75 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
• PubChem CID: 100787232
• Molecular Formula: C30H30FN7S2
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.20
• IUPAC Name: 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
• SMILES: Fc1ccc(C2(CNC(=S)Nc3nc(Sc4ncccn4)cc(N4CCc5ccccc5C4)n3)CCCC2)cc1
• InChI: InChI=1S/C30H30FN7S2/c31-24-10-8-23(9-11-24)30(13-3-4-14-30)20-34-28(39)37-27-35-25(18-26(36-27)40-29-32-15-5-16-33-29)38-17-12-21-6-1-2-7-22(21)19-38/h1-2,5-11,15-16,18H,3-4,12-14,17,19-20H2,(H2,34,35,36,37,39)
• InChIKey: ALGLIZVZBCFEKF-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea (CID 100787232) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea.

What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is Fc1ccc(C2(CNC(=S)Nc3nc(Sc4ncccn4)cc(N4CCc5ccccc5C4)n3)CCCC2)cc1.

What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

The InChIKey is ALGLIZVZBCFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7S2/c31-24-10-8-23(9-11-24)30(13-3-4-14-30)20-34-28(39)37-27-35-25(18-26(36-27)40-29-32-15-5-16-33-29)38-17-12-21-6-1-2-7-22(21)19-38/h1-2,5-11,15-16,18H,3-4,12-14,17,19-20H2,(H2,34,35,36,37,39).

What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea?

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea has a molecular weight of 571.75 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea is sourced from PubChem (CID 100787232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).