1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea

C12H13N3O2S3 — CID 3891817

IUPAC1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C12H13N3O2S3/c13-20(16,17)11-5-3-9(4-6-11)15-12(18)14-8-10-2-1-7-19-10/h1-7H,8H2,(H2,13,16,17)(H2,14,15,18)
InChIKeyLVMCZNZMQWGQLZ-UHFFFAOYSA-N
MW327.46 g/mol
LogP1.88
Rot. Bonds4

About 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 3891817) has the molecular formula C12H13N3O2S3 and a molecular weight of 327.46 g/mol. Its IUPAC name is 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID3891817
Molecular FormulaC12H13N3O2S3
Molecular Weight327.46 g/mol
Exact Mass327.02
IUPAC Name1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NCc2cccs2)cc1
InChIInChI=1S/C12H13N3O2S3/c13-20(16,17)11-5-3-9(4-6-11)15-12(18)14-8-10-2-1-7-19-10/h1-7H,8H2,(H2,13,16,17)(H2,14,15,18)
InChIKeyLVMCZNZMQWGQLZ-UHFFFAOYSA-N
XLogP1.88
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.46
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 3891817) is 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LVMCZNZMQWGQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S3/c13-20(16,17)11-5-3-9(4-6-11)15-12(18)14-8-10-2-1-7-19-10/h1-7H,8H2,(H2,13,16,17)(H2,14,15,18).
What are the key properties of 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 327.46 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-sulfamoylphenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3891817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).