1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

C17H15ClN4O2S3 — CID 44582823

IUPAC1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl
InChIInChI=1S/C17H15ClN4O2S3/c1-11-2-3-13(10-15(11)18)21-16(25)20-12-4-6-14(7-5-12)27(23,24)22-17-19-8-9-26-17/h2-10H,1H3,(H,19,22)(H2,20,21,25)
InChIKeySQESNHVWYPTRES-UHFFFAOYSA-N
MW438.99 g/mol
LogP4.71
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 44582823) has the molecular formula C17H15ClN4O2S3 and a molecular weight of 438.99 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
PubChem CID44582823
Molecular FormulaC17H15ClN4O2S3
Molecular Weight438.99 g/mol
Exact Mass438.00
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl
InChIInChI=1S/C17H15ClN4O2S3/c1-11-2-3-13(10-15(11)18)21-16(25)20-12-4-6-14(7-5-12)27(23,24)22-17-19-8-9-26-17/h2-10H,1H3,(H,19,22)(H2,20,21,25)
InChIKeySQESNHVWYPTRES-UHFFFAOYSA-N
XLogP4.71
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.99
LogP ≤ 54.71
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-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (CID 44582823) is 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is SQESNHVWYPTRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S3/c1-11-2-3-13(10-15(11)18)21-16(25)20-12-4-6-14(7-5-12)27(23,24)22-17-19-8-9-26-17/h2-10H,1H3,(H,19,22)(H2,20,21,25).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 438.99 g/mol, XLogP of 4.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 44582823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).