1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea

C25H29N5O2S2 — CID 156536179

IUPAC1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=S)Nc1cccnc1)CC2
InChIInChI=1S/C25H29N5O2S2/c1-15(2)12-28-34(31,32)23-10-17-7-8-21(30-25(33)29-18-4-3-9-26-13-18)24(17)20-14-27-22(11-19(20)23)16-5-6-16/h3-4,9-11,13-16,21,28H,5-8,12H2,1-2H3,(H2,29,30,33)
InChIKeyJOZNDKMDQZSJNM-UHFFFAOYSA-N
MW495.67 g/mol
LogP4.42
Rot. Bonds7

About 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea

1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea (PubChem CID 156536179) has the molecular formula C25H29N5O2S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea
PubChem CID156536179
Molecular FormulaC25H29N5O2S2
Molecular Weight495.67 g/mol
Exact Mass495.18
IUPAC Name1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea
SMILESCC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=S)Nc1cccnc1)CC2
InChIInChI=1S/C25H29N5O2S2/c1-15(2)12-28-34(31,32)23-10-17-7-8-21(30-25(33)29-18-4-3-9-26-13-18)24(17)20-14-27-22(11-19(20)23)16-5-6-16/h3-4,9-11,13-16,21,28H,5-8,12H2,1-2H3,(H2,29,30,33)
InChIKeyJOZNDKMDQZSJNM-UHFFFAOYSA-N
XLogP4.42
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.67
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea (CID 156536179) is 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea is CC(C)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(NC(=S)Nc1cccnc1)CC2.
What is the InChIKey of 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea?
The InChIKey is JOZNDKMDQZSJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S2/c1-15(2)12-28-34(31,32)23-10-17-7-8-21(30-25(33)29-18-4-3-9-26-13-18)24(17)20-14-27-22(11-19(20)23)16-5-6-16/h3-4,9-11,13-16,21,28H,5-8,12H2,1-2H3,(H2,29,30,33).
What are the key properties of 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea?
1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea has a molecular weight of 495.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-5-(2-methylpropylsulfamoyl)-8,9-dihydro-7H-cyclopenta[h]isoquinolin-9-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 156536179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).