methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate

C14H21N3O2S2 — CID 10381802

IUPACmethyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate
SMILESCS/C(=N\C1CCCCC1)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S2/c1-20-14(16-12-5-3-2-4-6-12)17-21(18,19)13-9-7-11(15)8-10-13/h7-10,12H,2-6,15H2,1H3,(H,16,17)
InChIKeyFLVPPHWGKZIIMH-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.60
Rot. Bonds3

About methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate

methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate (PubChem CID 10381802) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate
PubChem CID10381802
Molecular FormulaC14H21N3O2S2
Molecular Weight327.47 g/mol
Exact Mass327.11
IUPAC Namemethyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate
SMILESCS/C(=N\C1CCCCC1)NS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C14H21N3O2S2/c1-20-14(16-12-5-3-2-4-6-12)17-21(18,19)13-9-7-11(15)8-10-13/h7-10,12H,2-6,15H2,1H3,(H,16,17)
InChIKeyFLVPPHWGKZIIMH-UHFFFAOYSA-N
XLogP2.60
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(N'-cyclohexylcarbamimidoyl)sulfamoyl]phenyl]acetamide
CID 163987430
4-amino-N-cyclodecylbenzenesulfonamide
CID 90455423
2-cyclopentyl-1-(4-methylphenyl)sulfonyl-3-phenylguanidine
CID 11810448
1-[(4-aminophenyl)-methylidene-oxo-λ6-sulfanyl]-3-cyclopentylurea
CID 91181295
potassium methyl N-(4-aminophenyl)sulfonylcarbamate
CID 20981828
2-cyclohexyl-1-methylsulfonylguanidine
CID 130901012
4-amino-N-(1-methylpiperidin-2-yl)benzenesulfonamide
CID 57288290
methyl N-(4-methylphenyl)sulfonyl-N'-prop-2-ynylcarbamimidothioate
CID 134123429
4-amino-N-(1-methylcyclohexyl)benzenesulfonamide
CID 55207677
1-(4-aminophenyl)sulfonyl-3-ethylurea
CID 116645895
methyl 2-[[N-(benzenesulfonyl)-N'-cyclohexylcarbamimidoyl]amino]benzoate
CID 10409601
methyl N'-cyclopentyl-N-[2,4,6-tri(propan-2-yl)phenyl]carbamimidothioate
CID 150391369

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate?
The IUPAC name of methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate (CID 10381802) is methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate.
What is the SMILES notation for methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate?
The canonical SMILES for methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate is CS/C(=N\C1CCCCC1)NS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate?
The InChIKey is FLVPPHWGKZIIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-20-14(16-12-5-3-2-4-6-12)17-21(18,19)13-9-7-11(15)8-10-13/h7-10,12H,2-6,15H2,1H3,(H,16,17).
What are the key properties of methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate?
methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate has a molecular weight of 327.47 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-aminophenyl)sulfonyl-N'-cyclohexylcarbamimidothioate is sourced from PubChem (CID 10381802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).