3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea

C14H23N3O3S2 — CID 3964071

IUPAC3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
SMILESCCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C14H23N3O3S2/c1-5-17(8-9-18)14(21)15-13-10-12(7-6-11(13)2)22(19,20)16(3)4/h6-7,10,18H,5,8-9H2,1-4H3,(H,15,21)
InChIKeyHRECKFXDNBLVNK-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.26
Rot. Bonds6

About 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea

3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea (PubChem CID 3964071) has the molecular formula C14H23N3O3S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
PubChem CID3964071
Molecular FormulaC14H23N3O3S2
Molecular Weight345.49 g/mol
Exact Mass345.12
IUPAC Name3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea
SMILESCCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChIInChI=1S/C14H23N3O3S2/c1-5-17(8-9-18)14(21)15-13-10-12(7-6-11(13)2)22(19,20)16(3)4/h6-7,10,18H,5,8-9H2,1-4H3,(H,15,21)
InChIKeyHRECKFXDNBLVNK-UHFFFAOYSA-N
XLogP1.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.26
H-Bond Donors ≤ 52
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 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea (CID 3964071) is 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea is CCN(CCO)C(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C.
What is the InChIKey of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea?
The InChIKey is HRECKFXDNBLVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S2/c1-5-17(8-9-18)14(21)15-13-10-12(7-6-11(13)2)22(19,20)16(3)4/h6-7,10,18H,5,8-9H2,1-4H3,(H,15,21).
What are the key properties of 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea?
3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea has a molecular weight of 345.49 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-ethyl-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 3964071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).