3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide

C15H24N2OS — CID 54999621

IUPAC3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
SMILESCCC(C)N(CCOC)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2OS/c1-4-12(2)17(8-9-18-3)11-13-6-5-7-14(10-13)15(16)19/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,16,19)
InChIKeyXEXUDSJTSCJXHZ-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.57
Rot. Bonds8

About 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide

3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide (PubChem CID 54999621) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
PubChem CID54999621
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide
SMILESCCC(C)N(CCOC)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2OS/c1-4-12(2)17(8-9-18-3)11-13-6-5-7-14(10-13)15(16)19/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,16,19)
InChIKeyXEXUDSJTSCJXHZ-UHFFFAOYSA-N
XLogP2.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.57
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

N-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxyethyl)butan-2-amine
CID 55001040
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzenecarbothioamide
CID 103409817
3-[[2-(3-methoxypropoxy)ethyl-methylamino]methyl]benzenecarbothioamide
CID 103179752
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[[ethyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43273731
3-[[2-ethylbutyl(methyl)amino]methyl]benzenecarbothioamide
CID 82926759
2-bromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 82985781
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(2-methoxyethyl)butan-2-amine
CID 54942276
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-methoxyphenol
CID 82986315
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
2,6-dibromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 107740294
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide (CID 54999621) is 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide is CCC(C)N(CCOC)Cc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is XEXUDSJTSCJXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-4-12(2)17(8-9-18-3)11-13-6-5-7-14(10-13)15(16)19/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,16,19).
What are the key properties of 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide?
3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(2-methoxyethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 54999621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).