N-ethyl-4-ethylsulfanylbenzenecarbothioamide

C11H15NS2 — CID 3003319

IUPACN-ethyl-4-ethylsulfanylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(SCC)cc1
InChIInChI=1S/C11H15NS2/c1-3-12-11(13)9-5-7-10(8-6-9)14-4-2/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyDTLFPJJBOWQXOJ-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.08
Rot. Bonds4

About N-ethyl-4-ethylsulfanylbenzenecarbothioamide

N-ethyl-4-ethylsulfanylbenzenecarbothioamide (PubChem CID 3003319) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is N-ethyl-4-ethylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound NameN-ethyl-4-ethylsulfanylbenzenecarbothioamide
PubChem CID3003319
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC NameN-ethyl-4-ethylsulfanylbenzenecarbothioamide
SMILESCCNC(=S)c1ccc(SCC)cc1
InChIInChI=1S/C11H15NS2/c1-3-12-11(13)9-5-7-10(8-6-9)14-4-2/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyDTLFPJJBOWQXOJ-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-ethylsulfanylbenzenecarbothioamide?
The IUPAC name of N-ethyl-4-ethylsulfanylbenzenecarbothioamide (CID 3003319) is N-ethyl-4-ethylsulfanylbenzenecarbothioamide.
What is the SMILES notation for N-ethyl-4-ethylsulfanylbenzenecarbothioamide?
The canonical SMILES for N-ethyl-4-ethylsulfanylbenzenecarbothioamide is CCNC(=S)c1ccc(SCC)cc1.
What is the InChIKey of N-ethyl-4-ethylsulfanylbenzenecarbothioamide?
The InChIKey is DTLFPJJBOWQXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-3-12-11(13)9-5-7-10(8-6-9)14-4-2/h5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of N-ethyl-4-ethylsulfanylbenzenecarbothioamide?
N-ethyl-4-ethylsulfanylbenzenecarbothioamide has a molecular weight of 225.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-ethylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 3003319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).