3-(pentoxymethyl)pyridine-2-carbothioamide

C12H18N2OS — CID 62894304

IUPAC3-(pentoxymethyl)pyridine-2-carbothioamide
SMILESCCCCCOCc1cccnc1C(N)=S
InChIInChI=1S/C12H18N2OS/c1-2-3-4-8-15-9-10-6-5-7-14-11(10)12(13)16/h5-7H,2-4,8-9H2,1H3,(H2,13,16)
InChIKeyWIBSNOBLJWYDBE-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.42
Rot. Bonds7

About 3-(pentoxymethyl)pyridine-2-carbothioamide

3-(pentoxymethyl)pyridine-2-carbothioamide (PubChem CID 62894304) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-(pentoxymethyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(pentoxymethyl)pyridine-2-carbothioamide
PubChem CID62894304
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-(pentoxymethyl)pyridine-2-carbothioamide
SMILESCCCCCOCc1cccnc1C(N)=S
InChIInChI=1S/C12H18N2OS/c1-2-3-4-8-15-9-10-6-5-7-14-11(10)12(13)16/h5-7H,2-4,8-9H2,1H3,(H2,13,16)
InChIKeyWIBSNOBLJWYDBE-UHFFFAOYSA-N
XLogP2.42
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(hexoxymethyl)pyridine-2-carboximidamide
CID 62895257
3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carbothioamide
CID 112587680
3-(octan-2-yloxymethyl)pyridine-2-carbothioamide
CID 55128321
3-(thiophen-2-ylmethoxymethyl)pyridine-2-carbothioamide
CID 62894465
3-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 55128126
3-[(4-tert-butylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895645
3-[3-(2-methoxyethoxy)propoxymethyl]pyridine-2-carboximidamide
CID 103402875
5-(octoxymethyl)quinolin-8-ol;hydrochloride
CID 46946912
3-(1-phenylethoxymethyl)pyridine-2-carbothioamide
CID 62895314
N'-hydroxy-3-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]pyridine-2-carboximidamide
CID 136925059
3-[(4-chloro-2,6-dimethylphenoxy)methyl]pyridine-2-carbothioamide
CID 62895481
3-(2-butoxyethoxymethyl)-2-fluorobenzenecarbothioamide
CID 107116055

Frequently Asked Questions

What is the IUPAC name of 3-(pentoxymethyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(pentoxymethyl)pyridine-2-carbothioamide (CID 62894304) is 3-(pentoxymethyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(pentoxymethyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(pentoxymethyl)pyridine-2-carbothioamide is CCCCCOCc1cccnc1C(N)=S.
What is the InChIKey of 3-(pentoxymethyl)pyridine-2-carbothioamide?
The InChIKey is WIBSNOBLJWYDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-4-8-15-9-10-6-5-7-14-11(10)12(13)16/h5-7H,2-4,8-9H2,1H3,(H2,13,16).
What are the key properties of 3-(pentoxymethyl)pyridine-2-carbothioamide?
3-(pentoxymethyl)pyridine-2-carbothioamide has a molecular weight of 238.36 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pentoxymethyl)pyridine-2-carbothioamide is sourced from PubChem (CID 62894304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).