4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide

C16H26N2OS — CID 114481829

IUPAC4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCOCCN(Cc1ccc(C(N)=S)cc1C)CC(C)C
InChIInChI=1S/C16H26N2OS/c1-12(2)10-18(7-8-19-4)11-15-6-5-14(16(17)20)9-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,20)
InChIKeyVVFHQRJPJBJHQV-UHFFFAOYSA-N
MW294.46 g/mol
LogP2.73
Rot. Bonds8

About 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide

4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481829) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
PubChem CID114481829
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide
SMILESCOCCN(Cc1ccc(C(N)=S)cc1C)CC(C)C
InChIInChI=1S/C16H26N2OS/c1-12(2)10-18(7-8-19-4)11-15-6-5-14(16(17)20)9-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,20)
InChIKeyVVFHQRJPJBJHQV-UHFFFAOYSA-N
XLogP2.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[bis(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61418959
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863
5-fluoro-2-[[2-methoxyethyl(2-methylpropyl)amino]methyl]aniline
CID 64770363
2-methoxy-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 106788809
4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483465
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-2-methylaniline
CID 54985891
4-[2-methoxyethyl(2-methylpropyl)amino]-2-methylbenzenecarbothioamide
CID 81276883

Frequently Asked Questions

What is the IUPAC name of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide (CID 114481829) is 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide is COCCN(Cc1ccc(C(N)=S)cc1C)CC(C)C.
What is the InChIKey of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide?
The InChIKey is VVFHQRJPJBJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-12(2)10-18(7-8-19-4)11-15-6-5-14(16(17)20)9-13(15)3/h5-6,9,12H,7-8,10-11H2,1-4H3,(H2,17,20).
What are the key properties of 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide?
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide has a molecular weight of 294.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).