4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide

C13H20N2O3S2 — CID 107199767

IUPAC4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCCCCO)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-15(9-3-2-4-10-16)20(17,18)12-7-5-11(6-8-12)13(14)19/h5-8,16H,2-4,9-10H2,1H3,(H2,14,19)
InChIKeyLVUCZXHFOZODAC-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.10
Rot. Bonds8

About 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide

4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide (PubChem CID 107199767) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
PubChem CID107199767
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCCCCO)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H20N2O3S2/c1-15(9-3-2-4-10-16)20(17,18)12-7-5-11(6-8-12)13(14)19/h5-8,16H,2-4,9-10H2,1H3,(H2,14,19)
InChIKeyLVUCZXHFOZODAC-UHFFFAOYSA-N
XLogP1.10
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.10
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-hydroxyethyl(methyl)sulfamoyl]benzenecarbothioamide
CID 54879331
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
methyl 4-[5-hydroxypentyl(methyl)sulfamoyl]benzoate
CID 107203072
4-[methyl(3-methylbutyl)sulfamoyl]benzenecarbothioamide
CID 61429361
4-(1-aminoethyl)-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107200603
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
4-[methyl(2-thiophen-2-ylethyl)sulfamoyl]benzenecarbothioamide
CID 79491705
3-bromo-N-(5-hydroxypentyl)-4-methoxy-N-methylbenzenesulfonamide
CID 104982030
3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide (CID 107199767) is 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide is CN(CCCCCO)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is LVUCZXHFOZODAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-15(9-3-2-4-10-16)20(17,18)12-7-5-11(6-8-12)13(14)19/h5-8,16H,2-4,9-10H2,1H3,(H2,14,19).
What are the key properties of 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107199767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).