1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

C23H25N5S — CID 100783063

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H25N5S/c1-16-7-9-18(10-8-16)14-24-23(29)27-22-25-17(2)13-21(26-22)28-12-11-19-5-3-4-6-20(19)15-28/h3-10,13H,11-12,14-15H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyHXPSBQACKBJHRB-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.14
Rot. Bonds4

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (PubChem CID 100783063) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
PubChem CID100783063
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1
InChIInChI=1S/C23H25N5S/c1-16-7-9-18(10-8-16)14-24-23(29)27-22-25-17(2)13-21(26-22)28-12-11-19-5-3-4-6-20(19)15-28/h3-10,13H,11-12,14-15H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyHXPSBQACKBJHRB-UHFFFAOYSA-N
XLogP4.14
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782765
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779208
1-[(4-methylphenyl)methyl]-3-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100783061
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
CID 100781418
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783277
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 125045566
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781191
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80767534

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea (CID 100783063) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(C)cc(N3CCc4ccccc4C3)n2)cc1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
The InChIKey is HXPSBQACKBJHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-16-7-9-18(10-8-16)14-24-23(29)27-22-25-17(2)13-21(26-22)28-12-11-19-5-3-4-6-20(19)15-28/h3-10,13H,11-12,14-15H2,1-2H3,(H2,24,25,26,27,29).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea has a molecular weight of 403.56 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea is sourced from PubChem (CID 100783063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).