4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide

C16H23N3OS — CID 61441389

IUPAC4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C16H23N3OS/c17-16(21)13-1-5-15(6-2-13)20-12-11-18-7-9-19(10-8-18)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2,(H2,17,21)
InChIKeyCLOOVFCIJILWNX-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.48
Rot. Bonds6

About 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide

4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 61441389) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
PubChem CID61441389
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C16H23N3OS/c17-16(21)13-1-5-15(6-2-13)20-12-11-18-7-9-19(10-8-18)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2,(H2,17,21)
InChIKeyCLOOVFCIJILWNX-UHFFFAOYSA-N
XLogP1.48
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-[3-(4-cyclopentyl-1,4-diazepan-1-yl)propoxy]benzamide
CID 134700418
4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethoxy]benzenecarbothioamide
CID 61407004
1-(azetidin-3-yl)-4-[2-(4-methylphenoxy)ethyl]piperazine
CID 66203150
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propoxy]benzenecarbothioamide
CID 115965319
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
(4-chlorophenyl)-[4-[5-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pentoxy]phenyl]methanone
CID 24994624

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide (CID 61441389) is 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCN2CCN(C3CC3)CC2)cc1.
What is the InChIKey of 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is CLOOVFCIJILWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c17-16(21)13-1-5-15(6-2-13)20-12-11-18-7-9-19(10-8-18)14-3-4-14/h1-2,5-6,14H,3-4,7-12H2,(H2,17,21).
What are the key properties of 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide?
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 61441389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).