3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide

C15H24N2OS — CID 43290321

IUPAC3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
SMILESCCCCN(C)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2OS/c1-3-4-9-17(2)10-6-11-18-14-8-5-7-13(12-14)15(16)19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,16,19)
InChIKeyWQQMNPWTKLZGRO-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.82
Rot. Bonds9

About 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide

3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide (PubChem CID 43290321) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
PubChem CID43290321
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
SMILESCCCCN(C)CCCOc1cccc(C(N)=S)c1
InChIInChI=1S/C15H24N2OS/c1-3-4-9-17(2)10-6-11-18-14-8-5-7-13(12-14)15(16)19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,16,19)
InChIKeyWQQMNPWTKLZGRO-UHFFFAOYSA-N
XLogP2.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[3-(3-carbamothioylphenoxy)propyl-methylamino]-N-methylpropanamide
CID 106915665
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[3-[butyl(ethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 43290330
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930

Frequently Asked Questions

What is the IUPAC name of 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide (CID 43290321) is 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide is CCCCN(C)CCCOc1cccc(C(N)=S)c1.
What is the InChIKey of 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is WQQMNPWTKLZGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-3-4-9-17(2)10-6-11-18-14-8-5-7-13(12-14)15(16)19/h5,7-8,12H,3-4,6,9-11H2,1-2H3,(H2,16,19).
What are the key properties of 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide?
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 280.44 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).