3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide

C15H24N2S — CID 114481751

IUPAC3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCCC(CC)N(C)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H24N2S/c1-5-14(6-2)17(4)10-13-8-7-12(15(16)18)9-11(13)3/h7-9,14H,5-6,10H2,1-4H3,(H2,16,18)
InChIKeyWCAYYXFCDICOGU-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.25
Rot. Bonds6

About 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide

3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide (PubChem CID 114481751) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
PubChem CID114481751
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
SMILESCCC(CC)N(C)Cc1ccc(C(N)=S)cc1C
InChIInChI=1S/C15H24N2S/c1-5-14(6-2)17(4)10-13-8-7-12(15(16)18)9-11(13)3/h7-9,14H,5-6,10H2,1-4H3,(H2,16,18)
InChIKeyWCAYYXFCDICOGU-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
CID 114481703
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
4-[butan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60930184
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481954
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
CID 113426033
4-methyl-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82976772

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide (CID 114481751) is 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide is CCC(CC)N(C)Cc1ccc(C(N)=S)cc1C.
What is the InChIKey of 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is WCAYYXFCDICOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-5-14(6-2)17(4)10-13-8-7-12(15(16)18)9-11(13)3/h7-9,14H,5-6,10H2,1-4H3,(H2,16,18).
What are the key properties of 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide?
3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 264.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 114481751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).