3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea

C15H23N3O4S3 — CID 8681111

IUPAC3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O4S3/c1-4-18(13-8-9-24(19,20)11-13)15(23)16-12-6-5-7-14(10-12)25(21,22)17(2)3/h5-7,10,13H,4,8-9,11H2,1-3H3,(H,16,23)/t13-/m0/s1
InChIKeyUOLRNRNQMOPXOE-ZDUSSCGKSA-N
MW405.57 g/mol
LogP1.14
Rot. Bonds5

About 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea

3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (PubChem CID 8681111) has the molecular formula C15H23N3O4S3 and a molecular weight of 405.57 g/mol. Its IUPAC name is 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.

Molecular Properties

Compound Name3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
PubChem CID8681111
Molecular FormulaC15H23N3O4S3
Molecular Weight405.57 g/mol
Exact Mass405.09
IUPAC Name3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H23N3O4S3/c1-4-18(13-8-9-24(19,20)11-13)15(23)16-12-6-5-7-14(10-12)25(21,22)17(2)3/h5-7,10,13H,4,8-9,11H2,1-3H3,(H,16,23)/t13-/m0/s1
InChIKeyUOLRNRNQMOPXOE-ZDUSSCGKSA-N
XLogP1.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681140
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 45353714
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
3-(3-bromophenyl)-1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 9237569
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
3-[3-(dimethylsulfamoyl)phenyl]-1-ethyl-1-(2-methylprop-2-enyl)thiourea
CID 8617303
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-methoxyphenyl)thiourea
CID 8600073
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-[3-(trifluoromethyl)phenyl]urea
CID 108989832

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The IUPAC name of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (CID 8681111) is 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.
What is the SMILES notation for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The canonical SMILES for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is CCN(C(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The InChIKey is UOLRNRNQMOPXOE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23N3O4S3/c1-4-18(13-8-9-24(19,20)11-13)15(23)16-12-6-5-7-14(10-12)25(21,22)17(2)3/h5-7,10,13H,4,8-9,11H2,1-3H3,(H,16,23)/t13-/m0/s1.
What are the key properties of 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea has a molecular weight of 405.57 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is sourced from PubChem (CID 8681111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).