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

C19H22N4O2S2 — CID 4545169

IUPAC1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S2/c24-27(25,23-18-10-5-12-20-18)17-9-4-8-16(14-17)22-19(26)21-13-11-15-6-2-1-3-7-15/h1-4,6-9,14H,5,10-13H2,(H,20,23)(H2,21,22,26)
InChIKeyVRGKCDDTMQFROG-UHFFFAOYSA-N
MW402.55 g/mol
LogP2.69
Rot. Bonds6

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

1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea (PubChem CID 4545169) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
PubChem CID4545169
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea
SMILESO=S(=O)(NC1=NCCC1)c1cccc(NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C19H22N4O2S2/c24-27(25,23-18-10-5-12-20-18)17-9-4-8-16(14-17)22-19(26)21-13-11-15-6-2-1-3-7-15/h1-4,6-9,14H,5,10-13H2,(H,20,23)(H2,21,22,26)
InChIKeyVRGKCDDTMQFROG-UHFFFAOYSA-N
XLogP2.69
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 52.69
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-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea (CID 4545169) is 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea is O=S(=O)(NC1=NCCC1)c1cccc(NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
The InChIKey is VRGKCDDTMQFROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c24-27(25,23-18-10-5-12-20-18)17-9-4-8-16(14-17)22-19(26)21-13-11-15-6-2-1-3-7-15/h1-4,6-9,14H,5,10-13H2,(H,20,23)(H2,21,22,26).
What are the key properties of 1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea?
1-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-3-(2-phenylethyl)thiourea has a molecular weight of 402.55 g/mol, XLogP of 2.69, 6 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 4545169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).