3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide

C14H18N2O2S — CID 61407355

IUPAC3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCCCC2CO)c1
InChIInChI=1S/C14H18N2O2S/c15-13(19)10-4-3-5-11(8-10)14(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H2,15,19)
InChIKeyMSTORPISZKWFEG-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.31
Rot. Bonds3

About 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide

3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide (PubChem CID 61407355) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
PubChem CID61407355
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCCCC2CO)c1
InChIInChI=1S/C14H18N2O2S/c15-13(19)10-4-3-5-11(8-10)14(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H2,15,19)
InChIKeyMSTORPISZKWFEG-UHFFFAOYSA-N
XLogP1.31
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.31
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

3-[2-(hydroxymethyl)azepane-1-carbonyl]benzoic acid
CID 116635788
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
[3-(aminomethyl)phenyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116633838
3-[2-(aminomethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119468634
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
[2-(hydroxymethyl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 43421306
3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 116634853
N-[3-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 66262101
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
[2-(hydroxymethyl)azepan-1-yl]-(1H-indol-6-yl)methanone
CID 116635828

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide?
The IUPAC name of 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide (CID 61407355) is 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide is NC(=S)c1cccc(C(=O)N2CCCCC2CO)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide?
The InChIKey is MSTORPISZKWFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c15-13(19)10-4-3-5-11(8-10)14(18)16-7-2-1-6-12(16)9-17/h3-5,8,12,17H,1-2,6-7,9H2,(H2,15,19).
What are the key properties of 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide?
3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide has a molecular weight of 278.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)piperidine-1-carbonyl]benzenecarbothioamide is sourced from PubChem (CID 61407355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).