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

C16H13ClN4O2S3 — CID 13422114

IUPAC1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN4O2S3/c17-11-1-3-12(4-2-11)19-15(24)20-13-5-7-14(8-6-13)26(22,23)21-16-18-9-10-25-16/h1-10H,(H,18,21)(H2,19,20,24)
InChIKeyNGAYTPQETINQLO-UHFFFAOYSA-N
MW424.96 g/mol
LogP4.41
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (PubChem CID 13422114) has the molecular formula C16H13ClN4O2S3 and a molecular weight of 424.96 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
PubChem CID13422114
Molecular FormulaC16H13ClN4O2S3
Molecular Weight424.96 g/mol
Exact Mass423.99
IUPAC Name1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
SMILESO=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H13ClN4O2S3/c17-11-1-3-12(4-2-11)19-15(24)20-13-5-7-14(8-6-13)26(22,23)21-16-18-9-10-25-16/h1-10H,(H,18,21)(H2,19,20,24)
InChIKeyNGAYTPQETINQLO-UHFFFAOYSA-N
XLogP4.41
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.96
LogP ≤ 54.41
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-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea (CID 13422114) is 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is O=S(=O)(Nc1nccs1)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
The InChIKey is NGAYTPQETINQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S3/c17-11-1-3-12(4-2-11)19-15(24)20-13-5-7-14(8-6-13)26(22,23)21-16-18-9-10-25-16/h1-10H,(H,18,21)(H2,19,20,24).
What are the key properties of 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea?
1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea has a molecular weight of 424.96 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea is sourced from PubChem (CID 13422114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).