4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide

C12H18N2O3S2 — CID 106997779

IUPAC4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCCOCCNS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2O3S2/c1-3-17-7-6-14-19(15,16)11-5-4-10(12(13)18)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyULFUZMYGNZPFCN-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.94
Rot. Bonds7

About 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide

4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide (PubChem CID 106997779) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
PubChem CID106997779
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCCOCCNS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2O3S2/c1-3-17-7-6-14-19(15,16)11-5-4-10(12(13)18)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18)
InChIKeyULFUZMYGNZPFCN-UHFFFAOYSA-N
XLogP0.94
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.94
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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Related Compounds

4-(2-cyclopentylethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997804
O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
CID 54518369
3-methyl-4-[(1-methylcyclopentyl)methylsulfamoyl]benzenecarbothioamide
CID 106998240
4-chloro-3-[2-(2-methoxyethoxy)ethylsulfamoyl]benzenecarbothioamide
CID 80695694
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylsulfamoyl]benzenecarbothioamide
CID 106998243
2-amino-N-(2-ethoxyethyl)-4-methylbenzenesulfonamide
CID 43590960
3-methyl-4-[(5-methylfuran-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998104
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998297
2-[2-[(4-amino-2-methylphenyl)sulfonylamino]ethoxy]acetamide
CID 106233837
4-(furan-3-ylmethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998562
methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide (CID 106997779) is 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide is CCOCCNS(=O)(=O)c1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide?
The InChIKey is ULFUZMYGNZPFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-3-17-7-6-14-19(15,16)11-5-4-10(12(13)18)8-9(11)2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,18).
What are the key properties of 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide?
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).