4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide

C11H16N2O3S2 — CID 106997808

IUPAC4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H16N2O3S2/c1-8-7-9(11(12)17)3-4-10(8)18(15,16)13(2)5-6-14/h3-4,7,14H,5-6H2,1-2H3,(H2,12,17)
InChIKeyYTCPAWJIOVBIKM-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.24
Rot. Bonds5

About 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide

4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106997808) has the molecular formula C11H16N2O3S2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106997808
Molecular FormulaC11H16N2O3S2
Molecular Weight288.39 g/mol
Exact Mass288.06
IUPAC Name4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CCO
InChIInChI=1S/C11H16N2O3S2/c1-8-7-9(11(12)17)3-4-10(8)18(15,16)13(2)5-6-14/h3-4,7,14H,5-6H2,1-2H3,(H2,12,17)
InChIKeyYTCPAWJIOVBIKM-UHFFFAOYSA-N
XLogP0.24
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.24
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

4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998400
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
4-amino-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 43258909
4-[2-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106998310
4-cyano-N-(2-hydroxyethyl)-N,2-dimethylbenzenesulfonamide
CID 103833705
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
3-[2-hydroxyethyl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 54876272
4-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198936
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-4-methylbenzenecarbothioamide
CID 64518280
4-[4-(dimethylamino)butan-2-ylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106997922
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide (CID 106997808) is 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N(C)CCO.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is YTCPAWJIOVBIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S2/c1-8-7-9(11(12)17)3-4-10(8)18(15,16)13(2)5-6-14/h3-4,7,14H,5-6H2,1-2H3,(H2,12,17).
What are the key properties of 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106997808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).