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

C27H32N6S — CID 100776515

IUPAC1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C27H32N6S/c1-27(2,3)31-26(34)30-25-28-23(32-14-12-19-8-4-6-10-21(19)17-32)16-24(29-25)33-15-13-20-9-5-7-11-22(20)18-33/h4-11,16H,12-15,17-18H2,1-3H3,(H2,28,29,30,31,34)
InChIKeyDNUJUAUOHOACGC-UHFFFAOYSA-N
MW472.66 g/mol
LogP4.69
Rot. Bonds3

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

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea (PubChem CID 100776515) has the molecular formula C27H32N6S and a molecular weight of 472.66 g/mol. Its IUPAC name is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
PubChem CID100776515
Molecular FormulaC27H32N6S
Molecular Weight472.66 g/mol
Exact Mass472.24
IUPAC Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C27H32N6S/c1-27(2,3)31-26(34)30-25-28-23(32-14-12-19-8-4-6-10-21(19)17-32)16-24(29-25)33-15-13-20-9-5-7-11-22(20)18-33/h4-11,16H,12-15,17-18H2,1-3H3,(H2,28,29,30,31,34)
InChIKeyDNUJUAUOHOACGC-UHFFFAOYSA-N
XLogP4.69
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 54.69
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-tert-butyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100776580
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-cycloheptylthiourea
CID 100791301
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[(1R)-1-phenylethyl]thiourea
CID 100785079
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790728
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-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
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

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea?
The IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea (CID 100776515) is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea?
The canonical SMILES for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea is CC(C)(C)NC(=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-tert-butylthiourea?
The InChIKey is DNUJUAUOHOACGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6S/c1-27(2,3)31-26(34)30-25-28-23(32-14-12-19-8-4-6-10-21(19)17-32)16-24(29-25)33-15-13-20-9-5-7-11-22(20)18-33/h4-11,16H,12-15,17-18H2,1-3H3,(H2,28,29,30,31,34).
What are the key properties of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea?
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea has a molecular weight of 472.66 g/mol, XLogP of 4.69, 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-tert-butylthiourea is sourced from PubChem (CID 100776515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).