4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide

C14H22N2O3S2 — CID 106998297

IUPAC4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCCCC(COC)NS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C14H22N2O3S2/c1-4-5-12(9-19-3)16-21(17,18)13-7-6-11(14(15)20)8-10(13)2/h6-8,12,16H,4-5,9H2,1-3H3,(H2,15,20)
InChIKeyGQUKWGZGYKHJDW-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.72
Rot. Bonds8

About 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide

4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide (PubChem CID 106998297) has the molecular formula C14H22N2O3S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
PubChem CID106998297
Molecular FormulaC14H22N2O3S2
Molecular Weight330.48 g/mol
Exact Mass330.11
IUPAC Name4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
SMILESCCCC(COC)NS(=O)(=O)c1ccc(C(N)=S)cc1C
InChIInChI=1S/C14H22N2O3S2/c1-4-5-12(9-19-3)16-21(17,18)13-7-6-11(14(15)20)8-10(13)2/h6-8,12,16H,4-5,9H2,1-3H3,(H2,15,20)
InChIKeyGQUKWGZGYKHJDW-UHFFFAOYSA-N
XLogP1.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-carbamothioyl-2-methylphenyl)sulfonylamino]propanoate
CID 106997902
5-(aminomethyl)-N-(1-methoxypentan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 106068509
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
5-(aminomethyl)-2-fluoro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068482
3-(aminomethyl)-2,4-dichloro-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068484
5-(aminomethyl)-2-methoxy-N-(1-methoxypentan-2-yl)benzenesulfonamide
CID 106068431
3-[(4-hydroxy-1-methoxybutan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 106155850
3-(aminomethyl)-5-chloro-N-(1-methoxypentan-2-yl)-2-methylbenzenesulfonamide
CID 106068571
O-ethyl 4-(ethylsulfamoyl)-3-methylbenzenecarbothioate
CID 54518369
5-(aminomethyl)-2-bromo-N-(1-methoxypentan-2-yl)thiophene-3-sulfonamide
CID 106068581
4-[(4-fluorophenyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997583

Frequently Asked Questions

What is the IUPAC name of 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide (CID 106998297) is 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide is CCCC(COC)NS(=O)(=O)c1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide?
The InChIKey is GQUKWGZGYKHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S2/c1-4-5-12(9-19-3)16-21(17,18)13-7-6-11(14(15)20)8-10(13)2/h6-8,12,16H,4-5,9H2,1-3H3,(H2,15,20).
What are the key properties of 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide?
4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide has a molecular weight of 330.48 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).