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

C30H36N6S — CID 100791301

IUPAC1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESS=C(Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1
InChIInChI=1S/C30H36N6S/c37-30(31-26-13-3-1-2-4-14-26)34-29-32-27(35-17-15-22-9-5-7-11-24(22)20-35)19-28(33-29)36-18-16-23-10-6-8-12-25(23)21-36/h5-12,19,26H,1-4,13-18,20-21H2,(H2,31,32,33,34,37)
InChIKeyVJMXRJDJXQSOCB-UHFFFAOYSA-N
MW512.73 g/mol
LogP5.61
Rot. Bonds4

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

1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea (PubChem CID 100791301) has the molecular formula C30H36N6S and a molecular weight of 512.73 g/mol. Its IUPAC name is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
PubChem CID100791301
Molecular FormulaC30H36N6S
Molecular Weight512.73 g/mol
Exact Mass512.27
IUPAC Name1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea
SMILESS=C(Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1
InChIInChI=1S/C30H36N6S/c37-30(31-26-13-3-1-2-4-14-26)34-29-32-27(35-17-15-22-9-5-7-11-24(22)20-35)19-28(33-29)36-18-16-23-10-6-8-12-25(23)21-36/h5-12,19,26H,1-4,13-18,20-21H2,(H2,31,32,33,34,37)
InChIKeyVJMXRJDJXQSOCB-UHFFFAOYSA-N
XLogP5.61
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.73
LogP ≤ 55.61
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-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790719
1-cyclopentyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790728
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791306
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-methylthiourea
CID 100773522
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclopropyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-methylpyrimidin-2-yl]thiourea
CID 100790557
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-tert-butylthiourea
CID 100776515
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-[4-(azepan-1-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778250

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea?
The IUPAC name of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea (CID 100791301) is 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea.
What is the SMILES notation for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea?
The canonical SMILES for 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea is S=C(Nc1nc(N2CCc3ccccc3C2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1.
What is the InChIKey of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea?
The InChIKey is VJMXRJDJXQSOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6S/c37-30(31-26-13-3-1-2-4-14-26)34-29-32-27(35-17-15-22-9-5-7-11-24(22)20-35)19-28(33-29)36-18-16-23-10-6-8-12-25(23)21-36/h5-12,19,26H,1-4,13-18,20-21H2,(H2,31,32,33,34,37).
What are the key properties of 1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea?
1-[4,6-bis(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-3-cycloheptylthiourea has a molecular weight of 512.73 g/mol, XLogP of 5.61, 4 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-cycloheptylthiourea is sourced from PubChem (CID 100791301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).