1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

C12H21N3O2S — CID 80590136

IUPAC1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CCO)CC2)CCC1
InChIInChI=1S/C12H21N3O2S/c13-10(18)12(2-1-3-12)11(17)15-6-4-14(5-7-15)8-9-16/h16H,1-9H2,(H2,13,18)
InChIKeyXSWNAMGDLZLUBW-UHFFFAOYSA-N
MW271.39 g/mol
LogP-0.42
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide

1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (PubChem CID 80590136) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
PubChem CID80590136
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCN(CCO)CC2)CCC1
InChIInChI=1S/C12H21N3O2S/c13-10(18)12(2-1-3-12)11(17)15-6-4-14(5-7-15)8-9-16/h16H,1-9H2,(H2,13,18)
InChIKeyXSWNAMGDLZLUBW-UHFFFAOYSA-N
XLogP-0.42
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(1-carbamothioylcyclobutanecarbonyl)piperazin-1-yl]propanoate
CID 115534713
1-[4-(2-methylpropyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589264
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80588907
[1-(aminomethyl)cyclopentyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 55038317
1-(4-cyclopropylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80589211
3-methyl-1-(4-propylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80591997
1-(3,4,5-trimethylpiperazine-1-carbonyl)cyclobutane-1-carbothioamide
CID 114536931
1-[4-(1-hydroxyethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 106835942
1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
1-[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]cyclopropane-1-carbothioamide
CID 80590036
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
CID 107227387

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide (CID 80590136) is 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCN(CCO)CC2)CCC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
The InChIKey is XSWNAMGDLZLUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c13-10(18)12(2-1-3-12)11(17)15-6-4-14(5-7-15)8-9-16/h16H,1-9H2,(H2,13,18).
What are the key properties of 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide?
1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazine-1-carbonyl]cyclobutane-1-carbothioamide is sourced from PubChem (CID 80590136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).