1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C19H25N3O2S2 — CID 2192399

IUPAC1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O2S2/c1-2-3-4-15-5-9-17(10-6-15)22-19(25)21-14-13-16-7-11-18(12-8-16)26(20,23)24/h5-12H,2-4,13-14H2,1H3,(H2,20,23,24)(H2,21,22,25)
InChIKeyVSULVQPQJGRKBA-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.21
Rot. Bonds8

About 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 2192399) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID2192399
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C19H25N3O2S2/c1-2-3-4-15-5-9-17(10-6-15)22-19(25)21-14-13-16-7-11-18(12-8-16)26(20,23)24/h5-12H,2-4,13-14H2,1H3,(H2,20,23,24)(H2,21,22,25)
InChIKeyVSULVQPQJGRKBA-UHFFFAOYSA-N
XLogP3.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 2192399) is 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is CCCCc1ccc(NC(=S)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is VSULVQPQJGRKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-2-3-4-15-5-9-17(10-6-15)22-19(25)21-14-13-16-7-11-18(12-8-16)26(20,23)24/h5-12H,2-4,13-14H2,1H3,(H2,20,23,24)(H2,21,22,25).
What are the key properties of 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 391.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 2192399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).