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

C22H22ClN5OS — CID 100781418

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H22ClN5OS/c1-29-20-12-19(28-11-10-16-4-2-3-5-17(16)14-28)25-21(26-20)27-22(30)24-13-15-6-8-18(23)9-7-15/h2-9,12H,10-11,13-14H2,1H3,(H2,24,25,26,27,30)
InChIKeyBGYUWWDWOLWISU-UHFFFAOYSA-N
MW439.97 g/mol
LogP4.19
Rot. Bonds5

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

1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea (PubChem CID 100781418) has the molecular formula C22H22ClN5OS and a molecular weight of 439.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
PubChem CID100781418
Molecular FormulaC22H22ClN5OS
Molecular Weight439.97 g/mol
Exact Mass439.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C22H22ClN5OS/c1-29-20-12-19(28-11-10-16-4-2-3-5-17(16)14-28)25-21(26-20)27-22(30)24-13-15-6-8-18(23)9-7-15/h2-9,12H,10-11,13-14H2,1H3,(H2,24,25,26,27,30)
InChIKeyBGYUWWDWOLWISU-UHFFFAOYSA-N
XLogP4.19
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780248
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-[(4-chlorophenyl)methyl]-3-(4,6-dimethoxypyrimidin-2-yl)thiourea
CID 100781397
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
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
1-[(2-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 100782018
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783277
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-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776767
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea (CID 100781418) is 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea is COc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea?
The InChIKey is BGYUWWDWOLWISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5OS/c1-29-20-12-19(28-11-10-16-4-2-3-5-17(16)14-28)25-21(26-20)27-22(30)24-13-15-6-8-18(23)9-7-15/h2-9,12H,10-11,13-14H2,1H3,(H2,24,25,26,27,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea has a molecular weight of 439.97 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100781418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).