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

C25H29N7S2 — CID 100791306

IUPAC1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1
InChIInChI=1S/C25H29N7S2/c33-24(28-20-10-3-1-2-4-11-20)31-23-29-21(16-22(30-23)34-25-26-13-7-14-27-25)32-15-12-18-8-5-6-9-19(18)17-32/h5-9,13-14,16,20H,1-4,10-12,15,17H2,(H2,28,29,30,31,33)
InChIKeyVPXNYYJAATZXQB-UHFFFAOYSA-N
MW491.69 g/mol
LogP4.99
Rot. Bonds5

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

1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (PubChem CID 100791306) has the molecular formula C25H29N7S2 and a molecular weight of 491.69 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
PubChem CID100791306
Molecular FormulaC25H29N7S2
Molecular Weight491.69 g/mol
Exact Mass491.19
IUPAC Name1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
SMILESS=C(Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1
InChIInChI=1S/C25H29N7S2/c33-24(28-20-10-3-1-2-4-11-20)31-23-29-21(16-22(30-23)34-25-26-13-7-14-27-25)32-15-12-18-8-5-6-9-19(18)17-32/h5-9,13-14,16,20H,1-4,10-12,15,17H2,(H2,28,29,30,31,33)
InChIKeyVPXNYYJAATZXQB-UHFFFAOYSA-N
XLogP4.99
TPSA78.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.69
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-cycloheptylthiourea
CID 100791301
1-[4-(azepan-1-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790532
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-(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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-prop-2-enylthiourea
CID 100780477
1-[4,6-bis(pyrimidin-2-ylsulfanyl)pyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791072
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100791282
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781251
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

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The IUPAC name of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea (CID 100791306) is 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is S=C(Nc1nc(Sc2ncccn2)cc(N2CCc3ccccc3C2)n1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
The InChIKey is VPXNYYJAATZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7S2/c33-24(28-20-10-3-1-2-4-11-20)31-23-29-21(16-22(30-23)34-25-26-13-7-14-27-25)32-15-12-18-8-5-6-9-19(18)17-32/h5-9,13-14,16,20H,1-4,10-12,15,17H2,(H2,28,29,30,31,33).
What are the key properties of 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea?
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea has a molecular weight of 491.69 g/mol, XLogP of 4.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).