2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide

C16H26N2S — CID 107928650

IUPAC2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C16H26N2S/c1-5-13(6-2)11-18(7-3)15-9-8-12(4)10-14(15)16(17)19/h8-10,13H,5-7,11H2,1-4H3,(H2,17,19)
InChIKeyFNXVJRONHHAWPO-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.89
Rot. Bonds7

About 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide

2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide (PubChem CID 107928650) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
PubChem CID107928650
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide
SMILESCCC(CC)CN(CC)c1ccc(C)cc1C(N)=S
InChIInChI=1S/C16H26N2S/c1-5-13(6-2)11-18(7-3)15-9-8-12(4)10-14(15)16(17)19/h8-10,13H,5-7,11H2,1-4H3,(H2,17,19)
InChIKeyFNXVJRONHHAWPO-UHFFFAOYSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 61437567
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
CID 107928507
2-(aminomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114016626
2-[ethyl(2-ethylbutyl)amino]-4-methylbenzenecarboximidamide
CID 62308130
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
2-(bromomethyl)-N-ethyl-N-(2-ethylbutyl)-4-methylaniline
CID 114054619
4-[ethyl(2-ethylbutyl)amino]-2-fluorobenzenecarbothioamide
CID 115368029
ethyl 2-(2-carbamothioyl-4-methyl-N-propylanilino)acetate
CID 107928791
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670
5-methyl-2-(N,2,4-trimethylanilino)benzenecarbothioamide
CID 107928865
2-(2-carbamothioyl-N-ethyl-5-methylanilino)-N-propan-2-ylacetamide
CID 62302942
4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79470232

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide?
The IUPAC name of 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide (CID 107928650) is 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide?
The canonical SMILES for 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide is CCC(CC)CN(CC)c1ccc(C)cc1C(N)=S.
What is the InChIKey of 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide?
The InChIKey is FNXVJRONHHAWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-5-13(6-2)11-18(7-3)15-9-8-12(4)10-14(15)16(17)19/h8-10,13H,5-7,11H2,1-4H3,(H2,17,19).
What are the key properties of 2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide?
2-[ethyl(2-ethylbutyl)amino]-5-methylbenzenecarbothioamide has a molecular weight of 278.47 g/mol, XLogP of 3.89, 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]-5-methylbenzenecarbothioamide is sourced from PubChem (CID 107928650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).