1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea

C13H21N3O2S2 — CID 8628352

IUPAC1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NC)c1
InChIInChI=1S/C13H21N3O2S2/c1-5-16(6-2)20(17,18)11-8-7-10(3)12(9-11)15-13(19)14-4/h7-9H,5-6H2,1-4H3,(H2,14,15,19)
InChIKeyXFBVOWYTTGJGBP-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.94
Rot. Bonds5

About 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea

1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea (PubChem CID 8628352) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
PubChem CID8628352
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Name1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NC)c1
InChIInChI=1S/C13H21N3O2S2/c1-5-16(6-2)20(17,18)11-8-7-10(3)12(9-11)15-13(19)14-4/h7-9H,5-6H2,1-4H3,(H2,14,15,19)
InChIKeyXFBVOWYTTGJGBP-UHFFFAOYSA-N
XLogP1.94
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-(diethylsulfamoyl)-2-methylphenyl]acetamide
CID 3606084
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(3,5-dimethylanilino)acetamide
CID 25486173
N-(5-amino-2-methylphenyl)-5-(diethylsulfamoyl)-2-methylbenzamide
CID 120569164
N-(5-amino-2-methylphenyl)-4-(diethylsulfamoyl)benzamide
CID 28867137
1-methyl-3-(2-methyl-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 7941210
N-(5-chloro-2-methylphenyl)-2-[5-(diethylsulfamoyl)-2-methylanilino]acetamide
CID 17396256
(E)-N-[5-(diethylsulfamoyl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 7688966
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7819474
4-cyano-N-[5-(diethylsulfamoyl)-2-methylphenyl]benzamide
CID 4810842
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 2-hydroxybenzoate
CID 7484569

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea?
The IUPAC name of 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea (CID 8628352) is 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea.
What is the SMILES notation for 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea?
The canonical SMILES for 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea is CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=S)NC)c1.
What is the InChIKey of 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea?
The InChIKey is XFBVOWYTTGJGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-5-16(6-2)20(17,18)11-8-7-10(3)12(9-11)15-13(19)14-4/h7-9H,5-6H2,1-4H3,(H2,14,15,19).
What are the key properties of 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea?
1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea has a molecular weight of 315.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylsulfamoyl)-2-methylphenyl]-3-methylthiourea is sourced from PubChem (CID 8628352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).