1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide

C16H28N2O2S — CID 107227387

IUPAC1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(CCO)C2)CCCCCC1
InChIInChI=1S/C16H28N2O2S/c17-14(21)16(8-3-1-2-4-9-16)15(20)18-10-5-6-13(12-18)7-11-19/h13,19H,1-12H2,(H2,17,21)
InChIKeyUJHIIUJFBWNZJP-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.23
Rot. Bonds4

About 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide

1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide (PubChem CID 107227387) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
PubChem CID107227387
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCCC(CCO)C2)CCCCCC1
InChIInChI=1S/C16H28N2O2S/c17-14(21)16(8-3-1-2-4-9-16)15(20)18-10-5-6-13(12-18)7-11-19/h13,19H,1-12H2,(H2,17,21)
InChIKeyUJHIIUJFBWNZJP-UHFFFAOYSA-N
XLogP2.23
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(hydroxymethyl)piperidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80589779
3-[1-[1-[3-(3-amino-3-oxopropyl)piperidine-1-carbonyl]cyclobutanecarbonyl]piperidin-3-yl]propanamide
CID 166220958
2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
1-(4-ethylazepane-1-carbonyl)cyclobutane-1-carbothioamide
CID 80590481
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)cyclopentane-1-carbothioamide
CID 113335705
1-(4-propylpiperidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 62205619
1-(3-ethoxypiperidine-1-carbonyl)cyclobutane-1-carbothioamide
CID 80588872
1-[3-(diethylamino)pyrrolidine-1-carbonyl]cyclohexane-1-carbothioamide
CID 63514275
1-(1-carbamothioylcyclopropanecarbonyl)-N-methylpiperidine-3-carboxamide
CID 103195835
(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)cyclobutane-1-carbothioamide
CID 80591243

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide (CID 107227387) is 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide is NC(=S)C1(C(=O)N2CCCC(CCO)C2)CCCCCC1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide?
The InChIKey is UJHIIUJFBWNZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c17-14(21)16(8-3-1-2-4-9-16)15(20)18-10-5-6-13(12-18)7-11-19/h13,19H,1-12H2,(H2,17,21).
What are the key properties of 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide?
1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide has a molecular weight of 312.48 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)piperidine-1-carbonyl]cycloheptane-1-carbothioamide is sourced from PubChem (CID 107227387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).