1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea

C13H18N4O2S2 — CID 4029703

IUPAC1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C13H18N4O2S2/c1-2-14-13(20)16-10-5-3-6-11(9-10)21(18,19)17-12-7-4-8-15-12/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,17)(H2,14,16,20)
InChIKeyOIBXUGFGSWIPMR-UHFFFAOYSA-N
MW326.45 g/mol
LogP1.46
Rot. Bonds4

About 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea

1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea (PubChem CID 4029703) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea
PubChem CID4029703
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
InChIInChI=1S/C13H18N4O2S2/c1-2-14-13(20)16-10-5-3-6-11(9-10)21(18,19)17-12-7-4-8-15-12/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,17)(H2,14,16,20)
InChIKeyOIBXUGFGSWIPMR-UHFFFAOYSA-N
XLogP1.46
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.46
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-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea?
The IUPAC name of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea (CID 4029703) is 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea is CCNC(=S)Nc1cccc(S(=O)(=O)NC2=NCCC2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea?
The InChIKey is OIBXUGFGSWIPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-2-14-13(20)16-10-5-3-6-11(9-10)21(18,19)17-12-7-4-8-15-12/h3,5-6,9H,2,4,7-8H2,1H3,(H,15,17)(H2,14,16,20).
What are the key properties of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea?
1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea has a molecular weight of 326.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-ethylthiourea is sourced from PubChem (CID 4029703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).