1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea

C18H23N3O2S3 — CID 9283811

IUPAC1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESC[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=S)NCCSc1ccccc1
InChIInChI=1S/C18H23N3O2S3/c1-14(15-8-10-17(11-9-15)26(19,22)23)21(2)18(24)20-12-13-25-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,20,24)(H2,19,22,23)/t14-/m1/s1
InChIKeyOGLQOPDKKPDMEA-CQSZACIVSA-N
MW409.60 g/mol
LogP2.99
Rot. Bonds7

About 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea

1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 9283811) has the molecular formula C18H23N3O2S3 and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID9283811
Molecular FormulaC18H23N3O2S3
Molecular Weight409.60 g/mol
Exact Mass409.10
IUPAC Name1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
SMILESC[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=S)NCCSc1ccccc1
InChIInChI=1S/C18H23N3O2S3/c1-14(15-8-10-17(11-9-15)26(19,22)23)21(2)18(24)20-12-13-25-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,20,24)(H2,19,22,23)/t14-/m1/s1
InChIKeyOGLQOPDKKPDMEA-CQSZACIVSA-N
XLogP2.99
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea (CID 9283811) is 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea is C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)C(=S)NCCSc1ccccc1.
What is the InChIKey of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is OGLQOPDKKPDMEA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2S3/c1-14(15-8-10-17(11-9-15)26(19,22)23)21(2)18(24)20-12-13-25-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,20,24)(H2,19,22,23)/t14-/m1/s1.
What are the key properties of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea?
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 409.60 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 9283811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).