1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea

C17H21N3O2S2 — CID 1011535

IUPAC1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-20(4-2)24(21,22)16-12-10-15(11-13-16)19-17(23)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,23)
InChIKeyDDLCWFOEDHGEDE-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.53
Rot. Bonds6

About 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea

1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea (PubChem CID 1011535) has the molecular formula C17H21N3O2S2 and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea
PubChem CID1011535
Molecular FormulaC17H21N3O2S2
Molecular Weight363.51 g/mol
Exact Mass363.11
IUPAC Name1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C17H21N3O2S2/c1-3-20(4-2)24(21,22)16-12-10-15(11-13-16)19-17(23)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,23)
InChIKeyDDLCWFOEDHGEDE-UHFFFAOYSA-N
XLogP3.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.53
H-Bond Donors ≤ 52
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-(diethylsulfamoyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea (CID 1011535) is 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea is CCN(CC)S(=O)(=O)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea?
The InChIKey is DDLCWFOEDHGEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2/c1-3-20(4-2)24(21,22)16-12-10-15(11-13-16)19-17(23)18-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea?
1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea has a molecular weight of 363.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylsulfamoyl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 1011535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).