3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

C13H20N2O2S2 — CID 61470485

IUPAC3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(NS(=O)(=O)c1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C13H20N2O2S2/c1-4-12(9(2)3)15-19(16,17)11-7-5-6-10(8-11)13(14)18/h5-9,12,15H,4H2,1-3H3,(H2,14,18)
InChIKeyDOBZAOOQVLCNGY-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.03
Rot. Bonds6

About 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide

3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (PubChem CID 61470485) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
PubChem CID61470485
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
SMILESCCC(NS(=O)(=O)c1cccc(C(N)=S)c1)C(C)C
InChIInChI=1S/C13H20N2O2S2/c1-4-12(9(2)3)15-19(16,17)11-7-5-6-10(8-11)13(14)18/h5-9,12,15H,4H2,1-3H3,(H2,14,18)
InChIKeyDOBZAOOQVLCNGY-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(butan-2-ylsulfamoyl)benzenecarbothioamide
CID 24711607
3-(3-methylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 43131461
3-(2-methylpropylsulfamoyl)benzenecarbothioamide
CID 24692710
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103110430
3-[butan-2-yl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43274740
3-(1-pyridin-3-ylethylsulfamoyl)benzenecarbothioamide
CID 43523805
3-[methyl(pentan-3-yl)sulfamoyl]benzenecarbothioamide
CID 43571371
2-[(3-carbamothioylphenyl)sulfonylamino]-N-ethylacetamide
CID 43567096
2-[(3-carbamothioylphenyl)sulfonylamino]-N-methylacetamide
CID 43310617
3-(1-hydroxypropan-2-ylsulfamoyl)benzamide
CID 174892675
3-(2-sulfamoylethylsulfamoyl)benzenecarbothioamide
CID 43552526
N-(1-amino-3-methylbutan-2-yl)-3-chlorobenzenesulfonamide
CID 65192522

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The IUPAC name of 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide (CID 61470485) is 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide.
What is the SMILES notation for 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The canonical SMILES for 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is CCC(NS(=O)(=O)c1cccc(C(N)=S)c1)C(C)C.
What is the InChIKey of 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
The InChIKey is DOBZAOOQVLCNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-4-12(9(2)3)15-19(16,17)11-7-5-6-10(8-11)13(14)18/h5-9,12,15H,4H2,1-3H3,(H2,14,18).
What are the key properties of 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide?
3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-ylsulfamoyl)benzenecarbothioamide is sourced from PubChem (CID 61470485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).