2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide

C13H21N3O2S3 — CID 106339431

IUPAC2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCCS(=O)(=O)N(C)C)c1C(N)=S
InChIInChI=1S/C13H21N3O2S3/c1-4-20-11-7-5-6-10(12(11)13(14)19)15-8-9-21(17,18)16(2)3/h5-7,15H,4,8-9H2,1-3H3,(H2,14,19)
InChIKeyYIZZFLXAUXATRZ-UHFFFAOYSA-N
MW347.53 g/mol
LogP1.74
Rot. Bonds8

About 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide

2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide (PubChem CID 106339431) has the molecular formula C13H21N3O2S3 and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
PubChem CID106339431
Molecular FormulaC13H21N3O2S3
Molecular Weight347.53 g/mol
Exact Mass347.08
IUPAC Name2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCCS(=O)(=O)N(C)C)c1C(N)=S
InChIInChI=1S/C13H21N3O2S3/c1-4-20-11-7-5-6-10(12(11)13(14)19)15-8-9-21(17,18)16(2)3/h5-7,15H,4,8-9H2,1-3H3,(H2,14,19)
InChIKeyYIZZFLXAUXATRZ-UHFFFAOYSA-N
XLogP1.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036538
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036052
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
N,N-dimethyl-2-[[6-(propylamino)-2-pyridinyl]amino]ethanesulfonamide
CID 106343460
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide
CID 102632282
methyl 3-[2-(dimethylsulfamoyl)ethylamino]pyridine-2-carboxylate
CID 58977998
2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-(tert-butylamino)-6-ethylsulfanylbenzenecarboximidamide
CID 113385854

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide (CID 106339431) is 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide is CCSc1cccc(NCCS(=O)(=O)N(C)C)c1C(N)=S.
What is the InChIKey of 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The InChIKey is YIZZFLXAUXATRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S3/c1-4-20-11-7-5-6-10(12(11)13(14)19)15-8-9-21(17,18)16(2)3/h5-7,15H,4,8-9H2,1-3H3,(H2,14,19).
What are the key properties of 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide has a molecular weight of 347.53 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 106339431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).