2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide

C15H24N2S — CID 61437567

IUPAC2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-4-12(5-2)11-17(6-3)14-10-8-7-9-13(14)15(16)18/h7-10,12H,4-6,11H2,1-3H3,(H2,16,18)
InChIKeyBXDQVIFOSZVXFD-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.58
Rot. Bonds7

About 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide

2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide (PubChem CID 61437567) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
PubChem CID61437567
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccccc1C(N)=S
InChIInChI=1S/C15H24N2S/c1-4-12(5-2)11-17(6-3)14-10-8-7-9-13(14)15(16)18/h7-10,12H,4-6,11H2,1-3H3,(H2,16,18)
InChIKeyBXDQVIFOSZVXFD-UHFFFAOYSA-N
XLogP3.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.58
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 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The IUPAC name of 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide (CID 61437567) is 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide is CCC(CC)CN(CC)c1ccccc1C(N)=S.
What is the InChIKey of 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
The InChIKey is BXDQVIFOSZVXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-4-12(5-2)11-17(6-3)14-10-8-7-9-13(14)15(16)18/h7-10,12H,4-6,11H2,1-3H3,(H2,16,18).
What are the key properties of 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide?
2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide is sourced from PubChem (CID 61437567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).