3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide

C13H20N2O2S2 — CID 54897325

IUPAC3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCCCN(CC)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S2/c1-3-8-15(4-2)19(16,17)10-11-6-5-7-12(9-11)13(14)18/h5-7,9H,3-4,8,10H2,1-2H3,(H2,14,18)
InChIKeyZZVFMVUDOCQSLD-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.88
Rot. Bonds7

About 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide

3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide (PubChem CID 54897325) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
PubChem CID54897325
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide
SMILESCCCN(CC)S(=O)(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C13H20N2O2S2/c1-3-8-15(4-2)19(16,17)10-11-6-5-7-12(9-11)13(14)18/h5-7,9H,3-4,8,10H2,1-2H3,(H2,14,18)
InChIKeyZZVFMVUDOCQSLD-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.88
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(3-methylbutyl)sulfamoyl]methyl]benzenecarbothioamide
CID 61428642
2-[(3-tert-butylphenyl)methylsulfonyl-ethylamino]ethanethioamide
CID 19837719
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
3-(2-methylprop-2-enylsulfonylmethyl)benzenecarbothioamide
CID 82178456
3-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329101
3-[[methyl-(2-methyloxolan-3-yl)sulfamoyl]methyl]benzenecarbothioamide
CID 82736888
3-[(3-carbamothioylphenyl)methylsulfonylamino]propanamide
CID 54897473
3-(heptan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 61467887
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
N-(3-aminopropyl)-1-phenyl-N-propylmethanesulfonamide
CID 43136946
methyl 2-[(3-aminophenyl)methylsulfonyl-propylamino]acetate
CID 61107386

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide (CID 54897325) is 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide is CCCN(CC)S(=O)(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide?
The InChIKey is ZZVFMVUDOCQSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-8-15(4-2)19(16,17)10-11-6-5-7-12(9-11)13(14)18/h5-7,9H,3-4,8,10H2,1-2H3,(H2,14,18).
What are the key properties of 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide?
3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide has a molecular weight of 300.45 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl(propyl)sulfamoyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 54897325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).