3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide

C15H24N2S — CID 82926759

IUPAC3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCCC(CC)CN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2S/c1-4-12(5-2)10-17(3)11-13-7-6-8-14(9-13)15(16)18/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,18)
InChIKeyHENLINHHQOOJKF-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.19
Rot. Bonds7

About 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide

3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 82926759) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID82926759
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
SMILESCCC(CC)CN(C)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2S/c1-4-12(5-2)10-17(3)11-13-7-6-8-14(9-13)15(16)18/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,18)
InChIKeyHENLINHHQOOJKF-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarboximidamide
CID 82926171
3-[[2,3-dihydroxypropyl(methyl)amino]methyl]benzenecarbothioamide
CID 82850304
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60891189
3-[[methyl(3-phenylpropyl)amino]methyl]benzenecarbothioamide
CID 62967219
3-[[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]methyl]benzenecarbothioamide
CID 82888620
3-[(N-methylanilino)methyl]benzenecarbothioamide
CID 24698703
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 107306426
3-carbamothioyl-N-ethyl-N-(2-ethylbutyl)benzamide
CID 61437810
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 55011184
3-[[methyl(2-phenylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 79227420
3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
CID 54999621

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide (CID 82926759) is 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide is CCC(CC)CN(C)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is HENLINHHQOOJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-4-12(5-2)10-17(3)11-13-7-6-8-14(9-13)15(16)18/h6-9,12H,4-5,10-11H2,1-3H3,(H2,16,18).
What are the key properties of 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide?
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 82926759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).