1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

C19H18ClN5O2S2 — CID 1298069

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN5O2S2/c20-15-4-2-14(3-5-15)10-13-23-19(28)24-16-6-8-17(9-7-16)29(26,27)25-18-21-11-1-12-22-18/h1-9,11-12H,10,13H2,(H,21,22,25)(H2,23,24,28)
InChIKeyQJRCXJRTMXAUHA-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.46
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 1298069) has the molecular formula C19H18ClN5O2S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
PubChem CID1298069
Molecular FormulaC19H18ClN5O2S2
Molecular Weight447.97 g/mol
Exact Mass447.06
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H18ClN5O2S2/c20-15-4-2-14(3-5-15)10-13-23-19(28)24-16-6-8-17(9-7-16)29(26,27)25-18-21-11-1-12-22-18/h1-9,11-12H,10,13H2,(H,21,22,25)(H2,23,24,28)
InChIKeyQJRCXJRTMXAUHA-UHFFFAOYSA-N
XLogP3.46
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea 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-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea (CID 1298069) is 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is QJRCXJRTMXAUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S2/c20-15-4-2-14(3-5-15)10-13-23-19(28)24-16-6-8-17(9-7-16)29(26,27)25-18-21-11-1-12-22-18/h1-9,11-12H,10,13H2,(H,21,22,25)(H2,23,24,28).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 447.97 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 1298069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).