3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide

C17H26N2OS — CID 43541155

IUPAC3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
SMILESCCN(CCCOc1cccc(C(N)=S)c1)C1CCCC1
InChIInChI=1S/C17H26N2OS/c1-2-19(15-8-3-4-9-15)11-6-12-20-16-10-5-7-14(13-16)17(18)21/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H2,18,21)
InChIKeyXHGUNOALHMMEFF-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.35
Rot. Bonds8

About 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide

3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide (PubChem CID 43541155) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
PubChem CID43541155
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide
SMILESCCN(CCCOc1cccc(C(N)=S)c1)C1CCCC1
InChIInChI=1S/C17H26N2OS/c1-2-19(15-8-3-4-9-15)11-6-12-20-16-10-5-7-14(13-16)17(18)21/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H2,18,21)
InChIKeyXHGUNOALHMMEFF-UHFFFAOYSA-N
XLogP3.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.35
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-[2-[cyclopropyl(ethyl)amino]ethoxy]benzenecarbothioamide
CID 43290573
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzoic acid
CID 63066891
3-[2-[cyclopropyl(3-methylbutyl)amino]ethoxy]benzenecarbothioamide
CID 78973629
3-[3-[butyl(methyl)amino]propoxy]benzenecarbothioamide
CID 43290321
3-(2-cyclohexyloxyethoxy)benzenecarbothioamide
CID 43291051
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]ethoxy]benzenecarbothioamide
CID 62545353
3-[2-[cyclopropylmethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 54884258
3-[3-[5-hydroxypentyl(methyl)amino]propoxy]benzenecarbothioamide
CID 107199816
3-[2-(3-ethylphenoxy)ethoxy]benzenecarbothioamide
CID 43291286
3-[2-[methyl(oxolan-3-yl)amino]ethoxy]benzenecarbothioamide
CID 82737714
3-[3-[2-methoxyethyl(propan-2-yl)amino]propoxy]benzenecarbothioamide
CID 82938117
2-[cyclohexyl-[3-(3-methylphenoxy)propyl]amino]ethanol
CID 60696695

Frequently Asked Questions

What is the IUPAC name of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide (CID 43541155) is 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide is CCN(CCCOc1cccc(C(N)=S)c1)C1CCCC1.
What is the InChIKey of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide?
The InChIKey is XHGUNOALHMMEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-2-19(15-8-3-4-9-15)11-6-12-20-16-10-5-7-14(13-16)17(18)21/h5,7,10,13,15H,2-4,6,8-9,11-12H2,1H3,(H2,18,21).
What are the key properties of 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide?
3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide has a molecular weight of 306.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[cyclopentyl(ethyl)amino]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43541155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).