2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide

C16H24N2S2 — CID 107418781

IUPAC2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
SMILESCCSc1cccc(NCC2CCCC2C)c1C(N)=S
InChIInChI=1S/C16H24N2S2/c1-3-20-14-9-5-8-13(15(14)16(17)19)18-10-12-7-4-6-11(12)2/h5,8-9,11-12,18H,3-4,6-7,10H2,1-2H3,(H2,17,19)
InChIKeyQISMKTGWORYKIO-UHFFFAOYSA-N
MW308.52 g/mol
LogP4.28
Rot. Bonds6

About 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide

2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide (PubChem CID 107418781) has the molecular formula C16H24N2S2 and a molecular weight of 308.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
PubChem CID107418781
Molecular FormulaC16H24N2S2
Molecular Weight308.52 g/mol
Exact Mass308.14
IUPAC Name2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
SMILESCCSc1cccc(NCC2CCCC2C)c1C(N)=S
InChIInChI=1S/C16H24N2S2/c1-3-20-14-9-5-8-13(15(14)16(17)19)18-10-12-7-4-6-11(12)2/h5,8-9,11-12,18H,3-4,6-7,10H2,1-2H3,(H2,17,19)
InChIKeyQISMKTGWORYKIO-UHFFFAOYSA-N
XLogP4.28
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106339431
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036052
2-[(2,2-dimethylcyclopropyl)methylamino]-6-methylsulfanylbenzenecarbothioamide
CID 114108085
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 55225378
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106036538
2-methylsulfanyl-6-(thiolan-3-ylmethylamino)benzenecarbothioamide
CID 107296337
2-ethylsulfonyl-N-[(2-methylcyclopentyl)methyl]aniline
CID 107419404
2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide
CID 102632282
2-[(2-methylcyclopentyl)methylamino]pyrimidine-4-carbothioamide
CID 107548274
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
3-hydrazinyl-N-[(2-methylcyclohexyl)methyl]-2-nitroaniline
CID 80900155

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide (CID 107418781) is 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide is CCSc1cccc(NCC2CCCC2C)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide?
The InChIKey is QISMKTGWORYKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S2/c1-3-20-14-9-5-8-13(15(14)16(17)19)18-10-12-7-4-6-11(12)2/h5,8-9,11-12,18H,3-4,6-7,10H2,1-2H3,(H2,17,19).
What are the key properties of 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide?
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide has a molecular weight of 308.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107418781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).