3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide

C13H19N3O3S2 — CID 43592174

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C13H19N3O3S2/c14-13(20)11-2-1-3-12(10-11)21(18,19)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2,(H2,14,20)
InChIKeyLTZCTIJEMVYRAO-UHFFFAOYSA-N
MW329.45 g/mol
LogP-0.38
Rot. Bonds5

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 43592174) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID43592174
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C13H19N3O3S2/c14-13(20)11-2-1-3-12(10-11)21(18,19)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2,(H2,14,20)
InChIKeyLTZCTIJEMVYRAO-UHFFFAOYSA-N
XLogP-0.38
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]thiourea
CID 169356209
2-[4-(3-amino-4-ethylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501281
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
3-(2-ethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43562909
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)benzenecarbothioamide
CID 65320771
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
3-(3-methoxypiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 102957915
methyl 3-[4-(2-phenylethyl)piperazin-1-yl]sulfonylbenzoate
CID 31770724
5-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]sulfonyl]thiophene-2-carbothioamide
CID 106272011
2-[4-(4-chloro-3-methoxyphenyl)sulfonylpiperazin-1-yl]ethanol
CID 16644901
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide (CID 43592174) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)N2CCN(CCO)CC2)c1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is LTZCTIJEMVYRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c14-13(20)11-2-1-3-12(10-11)21(18,19)16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9H2,(H2,14,20).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 329.45 g/mol, XLogP of -0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 43592174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).