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

C21H21N7S2 — CID 100780477

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H21N7S2/c1-2-9-22-20(29)27-19-25-17(13-18(26-19)30-21-23-10-5-11-24-21)28-12-8-15-6-3-4-7-16(15)14-28/h2-7,10-11,13H,1,8-9,12,14H2,(H2,22,25,26,27,29)
InChIKeyQQBXARUXUZTEIL-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.45
Rot. Bonds6

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea (PubChem CID 100780477) has the molecular formula C21H21N7S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea
PubChem CID100780477
Molecular FormulaC21H21N7S2
Molecular Weight435.58 g/mol
Exact Mass435.13
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H21N7S2/c1-2-9-22-20(29)27-19-25-17(13-18(26-19)30-21-23-10-5-11-24-21)28-12-8-15-6-3-4-7-16(15)14-28/h2-7,10-11,13H,1,8-9,12,14H2,(H2,22,25,26,27,29)
InChIKeyQQBXARUXUZTEIL-UHFFFAOYSA-N
XLogP3.45
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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-methoxypyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780248
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100786786
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787232
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100787658
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100788771
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786421
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789405
1-ethyl-3-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100773928
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
1-(4-pyrimidin-2-ylsulfanyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783839

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea (CID 100780477) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea?
The InChIKey is QQBXARUXUZTEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7S2/c1-2-9-22-20(29)27-19-25-17(13-18(26-19)30-21-23-10-5-11-24-21)28-12-8-15-6-3-4-7-16(15)14-28/h2-7,10-11,13H,1,8-9,12,14H2,(H2,22,25,26,27,29).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea has a molecular weight of 435.58 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 100780477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).