4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide

C12H16N2O2S2 — CID 43264374

IUPAC4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O2S2/c1-2-14(10-5-6-10)18(15,16)11-7-3-9(4-8-11)12(13)17/h3-4,7-8,10H,2,5-6H2,1H3,(H2,13,17)
InChIKeyYPTKJTOAPPSCRI-UHFFFAOYSA-N
MW284.41 g/mol
LogP1.49
Rot. Bonds5

About 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide

4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide (PubChem CID 43264374) has the molecular formula C12H16N2O2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
PubChem CID43264374
Molecular FormulaC12H16N2O2S2
Molecular Weight284.41 g/mol
Exact Mass284.07
IUPAC Name4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
SMILESCCN(C1CC1)S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O2S2/c1-2-14(10-5-6-10)18(15,16)11-7-3-9(4-8-11)12(13)17/h3-4,7-8,10H,2,5-6H2,1H3,(H2,13,17)
InChIKeyYPTKJTOAPPSCRI-UHFFFAOYSA-N
XLogP1.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 51.49
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

4-[cyclohexyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43107449
4-[cyclopropyl(methyl)sulfamoyl]benzenecarbothioamide
CID 43265132
4-[cyclopropyl(ethyl)sulfamoyl]-N-methylbenzamide
CID 24679124
4-acetyl-N-cyclopentyl-N-ethylbenzenesulfonamide
CID 43541526
2-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide
CID 43264373
N-cyclopropyl-N-ethyl-4-(methylamino)benzenesulfonamide
CID 43264442
N-cyclopropyl-N-ethyl-4-(ethylamino)benzenesulfonamide
CID 62143418
3-amino-N-cyclopropyl-N-ethyl-4-hydroxybenzenesulfonamide
CID 43263873
N-cyclopentyl-N-ethyl-4-ethylsulfonylbenzenesulfonamide
CID 87024719
4-[methyl-(3-methylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 61446796
4-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 79376789
N-cyclopentyl-N-ethyl-4-(methylamino)benzenesulfonamide
CID 43541535

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide (CID 43264374) is 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide is CCN(C1CC1)S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is YPTKJTOAPPSCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S2/c1-2-14(10-5-6-10)18(15,16)11-7-3-9(4-8-11)12(13)17/h3-4,7-8,10H,2,5-6H2,1H3,(H2,13,17).
What are the key properties of 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide?
4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(ethyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 43264374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).