1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea

C24H26N6S — CID 100773522

IUPAC1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H26N6S/c1-25-24(31)28-23-26-21(29-12-10-17-6-2-4-8-19(17)15-29)14-22(27-23)30-13-11-18-7-3-5-9-20(18)16-30/h2-9,14H,10-13,15-16H2,1H3,(H2,25,26,27,28,31)
InChIKeyATJDDENSPNLPFT-UHFFFAOYSA-N
MW430.58 g/mol
LogP3.52
Rot. Bonds3

About 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea (PubChem CID 100773522) has the molecular formula C24H26N6S and a molecular weight of 430.58 g/mol. Its IUPAC name is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
PubChem CID100773522
Molecular FormulaC24H26N6S
Molecular Weight430.58 g/mol
Exact Mass430.19
IUPAC Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C24H26N6S/c1-25-24(31)28-23-26-21(29-12-10-17-6-2-4-8-19(17)15-29)14-22(27-23)30-13-11-18-7-3-5-9-20(18)16-30/h2-9,14H,10-13,15-16H2,1H3,(H2,25,26,27,28,31)
InChIKeyATJDDENSPNLPFT-UHFFFAOYSA-N
XLogP3.52
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 53.52
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-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
CID 100776515
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791301
1-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776767
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790728
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100783063
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
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-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea?
The IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea (CID 100773522) is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea?
The canonical SMILES for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea is CNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea?
The InChIKey is ATJDDENSPNLPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6S/c1-25-24(31)28-23-26-21(29-12-10-17-6-2-4-8-19(17)15-29)14-22(27-23)30-13-11-18-7-3-5-9-20(18)16-30/h2-9,14H,10-13,15-16H2,1H3,(H2,25,26,27,28,31).
What are the key properties of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea?
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea has a molecular weight of 430.58 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea is sourced from PubChem (CID 100773522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).