1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea

C21H23N5OS — CID 100779208

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(C)o2)n1
InChIInChI=1S/C21H23N5OS/c1-14-11-19(26-10-9-16-5-3-4-6-17(16)13-26)24-20(23-14)25-21(28)22-12-18-8-7-15(2)27-18/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyXRCUMHWBZDMHKQ-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.74
Rot. Bonds4

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 100779208) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID100779208
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(C)o2)n1
InChIInChI=1S/C21H23N5OS/c1-14-11-19(26-10-9-16-5-3-4-6-17(16)13-26)24-20(23-14)25-21(28)22-12-18-8-7-15(2)27-18/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyXRCUMHWBZDMHKQ-UHFFFAOYSA-N
XLogP3.74
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.74
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-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779257
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778636
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
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-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782765
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N,6-dimethylpyrimidin-2-amine
CID 80767534
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 100779208) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1cc(N2CCc3ccccc3C2)nc(NC(=S)NCc2ccc(C)o2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is XRCUMHWBZDMHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14-11-19(26-10-9-16-5-3-4-6-17(16)13-26)24-20(23-14)25-21(28)22-12-18-8-7-15(2)27-18/h3-8,11H,9-10,12-13H2,1-2H3,(H2,22,23,24,25,28).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 393.52 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100779208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).