2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

C15H24N2S — CID 54999669

IUPAC2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1ccccc1C(N)=S)C(C)C
InChIInChI=1S/C15H24N2S/c1-11(2)9-17(12(3)4)10-13-7-5-6-8-14(13)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18)
InChIKeyXAMUWVLPGBMNCZ-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.19
Rot. Bonds6

About 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 54999669) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID54999669
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(C)CN(Cc1ccccc1C(N)=S)C(C)C
InChIInChI=1S/C15H24N2S/c1-11(2)9-17(12(3)4)10-13-7-5-6-8-14(13)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18)
InChIKeyXAMUWVLPGBMNCZ-UHFFFAOYSA-N
XLogP3.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
2-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 107115321
2-[bis(2-methylpropyl)amino]benzenecarbothioamide
CID 61378298
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
CID 61416527
2-methoxy-5-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 65339643
2-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 55072302
2-(3-methylbutoxymethyl)benzenecarbothioamide
CID 24709954
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
3-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]-2-fluorobenzenecarbothioamide
CID 107115742
2-methyl-3-[[2-methylpropyl(propan-2-yl)amino]methyl]aniline
CID 55001135
2-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzohydrazide
CID 79489331
2-[(2-carbamoylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63064878

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (CID 54999669) is 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is CC(C)CN(Cc1ccccc1C(N)=S)C(C)C.
What is the InChIKey of 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is XAMUWVLPGBMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-11(2)9-17(12(3)4)10-13-7-5-6-8-14(13)15(16)18/h5-8,11-12H,9-10H2,1-4H3,(H2,16,18).
What are the key properties of 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 54999669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).