2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide

C16H26N2OS2 — CID 106010213

IUPAC2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
SMILESCCSc1cccc(NCCCCOC(C)C)c1C(N)=S
InChIInChI=1S/C16H26N2OS2/c1-4-21-14-9-7-8-13(15(14)16(17)20)18-10-5-6-11-19-12(2)3/h7-9,12,18H,4-6,10-11H2,1-3H3,(H2,17,20)
InChIKeyDQGUFFZUXBYKMY-UHFFFAOYSA-N
MW326.53 g/mol
LogP4.05
Rot. Bonds10

About 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide

2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide (PubChem CID 106010213) has the molecular formula C16H26N2OS2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
PubChem CID106010213
Molecular FormulaC16H26N2OS2
Molecular Weight326.53 g/mol
Exact Mass326.15
IUPAC Name2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
SMILESCCSc1cccc(NCCCCOC(C)C)c1C(N)=S
InChIInChI=1S/C16H26N2OS2/c1-4-21-14-9-7-8-13(15(14)16(17)20)18-10-5-6-11-19-12(2)3/h7-9,12,18H,4-6,10-11H2,1-3H3,(H2,17,20)
InChIKeyDQGUFFZUXBYKMY-UHFFFAOYSA-N
XLogP4.05
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106339431
2-amino-3-(4-propan-2-yloxybutylamino)benzamide
CID 114137384
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036538
5-chloro-2-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010192
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036052
6-(4-propan-2-yloxybutylamino)pyridine-2-carbothioamide
CID 114136897
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
5,6-dimethyl-3-(4-propan-2-yloxybutylamino)pyridazine-4-carbothioamide
CID 106010142

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide (CID 106010213) is 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide is CCSc1cccc(NCCCCOC(C)C)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
The InChIKey is DQGUFFZUXBYKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS2/c1-4-21-14-9-7-8-13(15(14)16(17)20)18-10-5-6-11-19-12(2)3/h7-9,12,18H,4-6,10-11H2,1-3H3,(H2,17,20).
What are the key properties of 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide?
2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide has a molecular weight of 326.53 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide is sourced from PubChem (CID 106010213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).