3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide

C13H20N2O2S2 — CID 43571371

IUPAC3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S2/c1-4-11(5-2)15(3)19(16,17)12-8-6-7-10(9-12)13(14)18/h6-9,11H,4-5H2,1-3H3,(H2,14,18)
InChIKeyYVIDYCGPCFNVGC-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.13
Rot. Bonds6

About 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide

3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide (PubChem CID 43571371) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
PubChem CID43571371
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
SMILESCCC(CC)N(C)S(=O)(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S2/c1-4-11(5-2)15(3)19(16,17)12-8-6-7-10(9-12)13(14)18/h6-9,11H,4-5H2,1-3H3,(H2,14,18)
InChIKeyYVIDYCGPCFNVGC-UHFFFAOYSA-N
XLogP2.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzenecarbothioamide
CID 112659694
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-[methyl(2,2,2-trifluoroethyl)sulfamoyl]benzenecarbothioamide
CID 60890642
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43375348
3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199759
3-[methyl(2-propan-2-yloxyethyl)sulfamoyl]benzenecarbothioamide
CID 81056059
3-[3-methoxypropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 63009341
2-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-propylacetamide
CID 61452668
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 61470485
3-[(3-carbamothioylphenyl)sulfonyl-methylamino]-N-methylpropanamide
CID 106915583
3-[(1-hydroxycyclopentyl)methyl-methylsulfamoyl]benzenecarbothioamide
CID 114949421

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide (CID 43571371) is 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide is CCC(CC)N(C)S(=O)(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YVIDYCGPCFNVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-11(5-2)15(3)19(16,17)12-8-6-7-10(9-12)13(14)18/h6-9,11H,4-5H2,1-3H3,(H2,14,18).
What are the key properties of 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide?
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 43571371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).