1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea

C23H39N5O4S2 — CID 44814424

IUPAC1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
SMILESO=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(OCCN1CCOCC1)C1CCCC1
InChIInChI=1S/C23H39N5O4S2/c29-34(30,20-6-2-1-5-11-25-23(33)26-21-9-12-24-13-10-21)28(22-7-3-4-8-22)32-19-16-27-14-17-31-18-15-27/h9-10,12-13,22H,1-8,11,14-20H2,(H2,24,25,26,33)
InChIKeyGBVZNNOKBRUBEI-UHFFFAOYSA-N
MW513.73 g/mol
LogP2.77
Rot. Bonds14

About 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea

1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea (PubChem CID 44814424) has the molecular formula C23H39N5O4S2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
PubChem CID44814424
Molecular FormulaC23H39N5O4S2
Molecular Weight513.73 g/mol
Exact Mass513.24
IUPAC Name1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea
SMILESO=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(OCCN1CCOCC1)C1CCCC1
InChIInChI=1S/C23H39N5O4S2/c29-34(30,20-6-2-1-5-11-25-23(33)26-21-9-12-24-13-10-21)28(22-7-3-4-8-22)32-19-16-27-14-17-31-18-15-27/h9-10,12-13,22H,1-8,11,14-20H2,(H2,24,25,26,33)
InChIKeyGBVZNNOKBRUBEI-UHFFFAOYSA-N
XLogP2.77
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The IUPAC name of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea (CID 44814424) is 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea is O=S(=O)(CCCCCCNC(=S)Nc1ccncc1)N(OCCN1CCOCC1)C1CCCC1.
What is the InChIKey of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
The InChIKey is GBVZNNOKBRUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4S2/c29-34(30,20-6-2-1-5-11-25-23(33)26-21-9-12-24-13-10-21)28(22-7-3-4-8-22)32-19-16-27-14-17-31-18-15-27/h9-10,12-13,22H,1-8,11,14-20H2,(H2,24,25,26,33).
What are the key properties of 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea?
1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea has a molecular weight of 513.73 g/mol, XLogP of 2.77, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[cyclopentyl(2-morpholin-4-ylethoxy)sulfamoyl]hexyl]-3-pyridin-4-ylthiourea is sourced from PubChem (CID 44814424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).