1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea

C19H25N3O3S2 — CID 8680878

IUPAC1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H25N3O3S2/c1-21(2)27(23,24)18-11-7-10-17(14-18)20-19(26)22(12-13-25-3)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,20,26)
InChIKeyULSUZTQVUUJRFC-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.78
Rot. Bonds8

About 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea

1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea (PubChem CID 8680878) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
PubChem CID8680878
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea
SMILESCOCCN(Cc1ccccc1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C19H25N3O3S2/c1-21(2)27(23,24)18-11-7-10-17(14-18)20-19(26)22(12-13-25-3)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,20,26)
InChIKeyULSUZTQVUUJRFC-UHFFFAOYSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
1-benzyl-3-(4-fluorophenyl)-1-(2-methoxyethyl)thiourea
CID 7967857
3-[3-(dimethylsulfamoyl)phenyl]-1,1-bis(prop-2-enyl)thiourea
CID 8624470
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylthiourea
CID 8680921
3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
CID 8617303
1-benzhydryl-3-[3-(dimethylsulfamoyl)phenyl]-1-methylthiourea
CID 42994753
N-benzyl-3-(diethylsulfamoyl)-N-(2-methoxyethyl)benzamide
CID 9094420
1-[3-(dimethylsulfamoyl)phenyl]-3-(3-phenylpropyl)urea
CID 86986671
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8656008
1-benzyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)thiourea
CID 7942645
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea?
The IUPAC name of 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea (CID 8680878) is 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea is COCCN(Cc1ccccc1)C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea?
The InChIKey is ULSUZTQVUUJRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-21(2)27(23,24)18-11-7-10-17(14-18)20-19(26)22(12-13-25-3)15-16-8-5-4-6-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,20,26).
What are the key properties of 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea?
1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea has a molecular weight of 407.56 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(dimethylsulfamoyl)phenyl]-1-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8680878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).