1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea

C18H21N5OS — CID 100780248

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H21N5OS/c1-3-9-19-18(25)22-17-20-15(11-16(21-17)24-2)23-10-8-13-6-4-5-7-14(13)12-23/h3-7,11H,1,8-10,12H2,2H3,(H2,19,20,21,22,25)
InChIKeyWIUHXOPCLYALSC-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.52
Rot. Bonds5

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 100780248) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID100780248
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(OC)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C18H21N5OS/c1-3-9-19-18(25)22-17-20-15(11-16(21-17)24-2)23-10-8-13-6-4-5-7-14(13)12-23/h3-7,11H,1,8-10,12H2,2H3,(H2,19,20,21,22,25)
InChIKeyWIUHXOPCLYALSC-UHFFFAOYSA-N
XLogP2.52
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780477
1-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)-3-prop-2-enylthiourea
CID 100780232
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
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
CID 100776515
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802
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-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-phenoxypyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 100777757
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea (CID 100780248) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(OC)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is WIUHXOPCLYALSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-3-9-19-18(25)22-17-20-15(11-16(21-17)24-2)23-10-8-13-6-4-5-7-14(13)12-23/h3-7,11H,1,8-10,12H2,2H3,(H2,19,20,21,22,25).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 355.47 g/mol, XLogP of 2.52, 5 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-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100780248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).