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

C31H32ClN7S2 — CID 100788771

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

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (PubChem CID 100788771) has the molecular formula C31H32ClN7S2 and a molecular weight of 602.23 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
• PubChem CID: 100788771
• Molecular Formula: C31H32ClN7S2
• Molecular Weight: 602.23 g/mol
• Exact Mass: 601.18
• IUPAC Name: 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
• SMILES: S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C31H32ClN7S2/c32-25-11-6-10-24(18-25)31(13-4-1-5-14-31)21-35-29(40)38-28-36-26(19-27(37-28)41-30-33-15-7-16-34-30)39-17-12-22-8-2-3-9-23(22)20-39/h2-3,6-11,15-16,18-19H,1,4-5,12-14,17,20-21H2,(H2,35,36,37,38,40)
• InChIKey: MACBHRRWHUGUEW-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.23
LogP ≤ 5	6.82
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-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (CID 100788771) is 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is S=C(NCC1(c2cccc(Cl)c2)CCCCC1)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1.

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

The InChIKey is MACBHRRWHUGUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN7S2/c32-25-11-6-10-24(18-25)31(13-4-1-5-14-31)21-35-29(40)38-28-36-26(19-27(37-28)41-30-33-15-7-16-34-30)39-17-12-22-8-2-3-9-23(22)20-39/h2-3,6-11,15-16,18-19H,1,4-5,12-14,17,20-21H2,(H2,35,36,37,38,40).

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

1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea has a molecular weight of 602.23 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100788771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).