1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

C16H19N3O2S2 — CID 800294

IUPAC1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H19N3O2S2/c1-11-3-8-15(12(2)9-11)19-16(22)18-10-13-4-6-14(7-5-13)23(17,20)21/h3-9H,10H2,1-2H3,(H2,17,20,21)(H2,18,19,22)
InChIKeyDVQCCUBEFBZQKH-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.44
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea

1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (PubChem CID 800294) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
PubChem CID800294
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Name1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1
InChIInChI=1S/C16H19N3O2S2/c1-11-3-8-15(12(2)9-11)19-16(22)18-10-13-4-6-14(7-5-13)23(17,20)21/h3-9H,10H2,1-2H3,(H2,17,20,21)(H2,18,19,22)
InChIKeyDVQCCUBEFBZQKH-UHFFFAOYSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.44
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-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea (CID 800294) is 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
The InChIKey is DVQCCUBEFBZQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-11-3-8-15(12(2)9-11)19-16(22)18-10-13-4-6-14(7-5-13)23(17,20)21/h3-9H,10H2,1-2H3,(H2,17,20,21)(H2,18,19,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea?
1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea has a molecular weight of 349.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(4-sulfamoylphenyl)methyl]thiourea is sourced from PubChem (CID 800294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).