2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide

C12H18N2O3S2 — CID 54995212

IUPAC2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H18N2O3S2/c1-9(2)14(7-8-15)19(16,17)11-6-4-3-5-10(11)12(13)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,18)
InChIKeyCHFILELJWDZKCQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.71
Rot. Bonds6

About 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide

2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 54995212) has the molecular formula C12H18N2O3S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
PubChem CID54995212
Molecular FormulaC12H18N2O3S2
Molecular Weight302.42 g/mol
Exact Mass302.08
IUPAC Name2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide
SMILESCC(C)N(CCO)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C12H18N2O3S2/c1-9(2)14(7-8-15)19(16,17)11-6-4-3-5-10(11)12(13)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,18)
InChIKeyCHFILELJWDZKCQ-UHFFFAOYSA-N
XLogP0.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.71
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

2-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
CID 102862565
3-[3-hydroxypropyl(propan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596982
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546
2-[(2-amino-2-oxoethyl)-(2-carbamothioylphenyl)sulfonylamino]acetamide
CID 62921929
2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoic acid
CID 82949234
2-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264373
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
CID 102920579
2-(3-methylbutylsulfamoyl)benzenecarbothioamide
CID 24709997
4-amino-2-bromo-N-(2-hydroxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 43577739
N-(3-hydroxypropyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 54916342
2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935868
2-[3-(diethylamino)propylsulfamoyl]benzenecarbothioamide
CID 29269755

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide (CID 54995212) is 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide is CC(C)N(CCO)S(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is CHFILELJWDZKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S2/c1-9(2)14(7-8-15)19(16,17)11-6-4-3-5-10(11)12(13)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,18).
What are the key properties of 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide?
2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(propan-2-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 54995212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).