3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide

C13H20N2O3S2 — CID 107199759

IUPAC3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-15(8-3-2-4-9-16)20(17,18)12-7-5-6-11(10-12)13(14)19/h5-7,10,16H,2-4,8-9H2,1H3,(H2,14,19)
InChIKeyQCYDNHRITYAZHU-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.10
Rot. Bonds8

About 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide

3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide (PubChem CID 107199759) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
PubChem CID107199759
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC Name3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O3S2/c1-15(8-3-2-4-9-16)20(17,18)12-7-5-6-11(10-12)13(14)19/h5-7,10,16H,2-4,8-9H2,1H3,(H2,14,19)
InChIKeyQCYDNHRITYAZHU-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

3-[5-hydroxypentyl(methyl)sulfamoyl]benzoic acid
CID 104651414
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421
3-amino-N-(5-hydroxypentyl)-N,4-dimethylbenzenesulfonamide
CID 107197609
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide (CID 107199759) is 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide is CN(CCCCCO)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is QCYDNHRITYAZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-15(8-3-2-4-9-16)20(17,18)12-7-5-6-11(10-12)13(14)19/h5-7,10,16H,2-4,8-9H2,1H3,(H2,14,19).
What are the key properties of 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide?
3-[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 3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107199759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).