3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide

C17H28N2OS — CID 61376930

IUPAC3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)CN(CCOc1cccc(C(N)=S)c1)CC(C)C
InChIInChI=1S/C17H28N2OS/c1-13(2)11-19(12-14(3)4)8-9-20-16-7-5-6-15(10-16)17(18)21/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H2,18,21)
InChIKeyUMHMCRSJMPQKSA-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.31
Rot. Bonds9

About 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide

3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 61376930) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
PubChem CID61376930
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)CN(CCOc1cccc(C(N)=S)c1)CC(C)C
InChIInChI=1S/C17H28N2OS/c1-13(2)11-19(12-14(3)4)8-9-20-16-7-5-6-15(10-16)17(18)21/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H2,18,21)
InChIKeyUMHMCRSJMPQKSA-UHFFFAOYSA-N
XLogP3.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.31
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-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[2-(4-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 20985322
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzenecarbothioamide
CID 43291189

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide (CID 61376930) is 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide is CC(C)CN(CCOc1cccc(C(N)=S)c1)CC(C)C.
What is the InChIKey of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is UMHMCRSJMPQKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(2)11-19(12-14(3)4)8-9-20-16-7-5-6-15(10-16)17(18)21/h5-7,10,13-14H,8-9,11-12H2,1-4H3,(H2,18,21).
What are the key properties of 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide?
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 308.49 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61376930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).