4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide

C14H23N3O2S2 — CID 106997922

IUPAC4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NC(C)CCN(C)C
InChIInChI=1S/C14H23N3O2S2/c1-10-9-12(14(15)20)5-6-13(10)21(18,19)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,20)
InChIKeyGMKCAQANCZKTFE-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.25
Rot. Bonds7

About 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide

4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106997922) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106997922
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)NC(C)CCN(C)C
InChIInChI=1S/C14H23N3O2S2/c1-10-9-12(14(15)20)5-6-13(10)21(18,19)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,20)
InChIKeyGMKCAQANCZKTFE-UHFFFAOYSA-N
XLogP1.25
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.25
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
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
CID 106596928
4-(1-methoxypentan-2-ylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106998297
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808
4-amino-N-(4-hydroxybutan-2-yl)-2-methylbenzenesulfonamide
CID 83177341
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527
4-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methoxybenzenesulfonamide
CID 106054924
3-(aminomethyl)-N-[4-(dimethylamino)butan-2-yl]-2-methylbenzenesulfonamide
CID 106054898
4-(2-ethoxyethylsulfamoyl)-3-methylbenzenecarbothioamide
CID 106997779
4-(bromomethyl)-N-[4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 65480832
2-bromo-N-[(2R)-4-(dimethylamino)butan-2-yl]benzenesulfonamide
CID 94227411

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide (CID 106997922) is 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)NC(C)CCN(C)C.
What is the InChIKey of 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is GMKCAQANCZKTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-10-9-12(14(15)20)5-6-13(10)21(18,19)16-11(2)7-8-17(3)4/h5-6,9,11,16H,7-8H2,1-4H3,(H2,15,20).
What are the key properties of 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide?
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 329.49 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).