2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide

C16H25N3OS — CID 43290468

IUPAC2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESCCN1CCN(CCCOc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H25N3OS/c1-2-18-9-11-19(12-10-18)8-5-13-20-15-7-4-3-6-14(15)16(17)21/h3-4,6-7H,2,5,8-13H2,1H3,(H2,17,21)
InChIKeyXFRJEZSIAXPPFX-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.73
Rot. Bonds7

About 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide

2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 43290468) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
PubChem CID43290468
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
SMILESCCN1CCN(CCCOc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H25N3OS/c1-2-18-9-11-19(12-10-18)8-5-13-20-15-7-4-3-6-14(15)16(17)21/h3-4,6-7H,2,5,8-13H2,1H3,(H2,17,21)
InChIKeyXFRJEZSIAXPPFX-UHFFFAOYSA-N
XLogP1.73
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-hexoxybenzenecarbothioamide
CID 22684505
2-nonoxybenzenecarbothioamide
CID 43129448
1-ethyl-4-[3-(2-phenylmethoxyphenoxy)propyl]piperazine
CID 2961785
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide (CID 43290468) is 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide is CCN1CCN(CCCOc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is XFRJEZSIAXPPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-2-18-9-11-19(12-10-18)8-5-13-20-15-7-4-3-6-14(15)16(17)21/h3-4,6-7H,2,5,8-13H2,1H3,(H2,17,21).
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide?
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 307.46 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).