3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide

C17H26N2OS — CID 78973629

IUPAC3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)CCN(CCOc1cccc(C(N)=S)c1)C1CC1
InChIInChI=1S/C17H26N2OS/c1-13(2)8-9-19(15-6-7-15)10-11-20-16-5-3-4-14(12-16)17(18)21/h3-5,12-13,15H,6-11H2,1-2H3,(H2,18,21)
InChIKeyXWKPCNMTASKHHO-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.21
Rot. Bonds9

About 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide

3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide (PubChem CID 78973629) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
PubChem CID78973629
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
SMILESCC(C)CCN(CCOc1cccc(C(N)=S)c1)C1CC1
InChIInChI=1S/C17H26N2OS/c1-13(2)8-9-19(15-6-7-15)10-11-20-16-5-3-4-14(12-16)17(18)21/h3-5,12-13,15H,6-11H2,1-2H3,(H2,18,21)
InChIKeyXWKPCNMTASKHHO-UHFFFAOYSA-N
XLogP3.21
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.21
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-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
N-[2-(3-bromophenoxy)ethyl]-N-(3-methylbutyl)cyclopropanamine
CID 78943956
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzenecarbothioamide
CID 61376930
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
CID 43541155
3-[2-[cyclopropyl(2-methylpropyl)amino]ethoxy]aniline
CID 55002197
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
3-[[cyclopropyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 55002261
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
4-[[cyclopropyl(3-methylbutyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481863

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide (CID 78973629) is 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide is CC(C)CCN(CCOc1cccc(C(N)=S)c1)C1CC1.
What is the InChIKey of 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide?
The InChIKey is XWKPCNMTASKHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-13(2)8-9-19(15-6-7-15)10-11-20-16-5-3-4-14(12-16)17(18)21/h3-5,12-13,15H,6-11H2,1-2H3,(H2,18,21).
What are the key properties of 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide?
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide has a molecular weight of 306.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide is sourced from PubChem (CID 78973629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).