2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide

C13H21N3O2S — CID 54990055

IUPAC2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
SMILESCOCCCN(CCOC)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H21N3O2S/c1-17-8-3-6-16(7-9-18-2)12-10-11(13(14)19)4-5-15-12/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyRWDWWEIMZGZDHF-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.21
Rot. Bonds9

About 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide

2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide (PubChem CID 54990055) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
PubChem CID54990055
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide
SMILESCOCCCN(CCOC)c1cc(C(N)=S)ccn1
InChIInChI=1S/C13H21N3O2S/c1-17-8-3-6-16(7-9-18-2)12-10-11(13(14)19)4-5-15-12/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19)
InChIKeyRWDWWEIMZGZDHF-UHFFFAOYSA-N
XLogP1.21
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carboximidamide
CID 54985064
[2-[2-methoxyethyl(3-methoxypropyl)amino]-4-pyridinyl]methanol
CID 54989948
methyl 2-[(4-carbamothioyl-2-pyridinyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62956262
2-[ethyl(2-hydroxyethyl)amino]pyridine-4-carbothioamide
CID 60981724
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
6-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridazin-3-amine
CID 62284666
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-4-carbothioamide
CID 55009052
2-[(4-methoxycarbonyl-2-pyridinyl)-(2-methoxyethyl)amino]acetic acid
CID 114074920
4-[bis(2-methoxyethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286261
6-chloro-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridazin-3-amine
CID 54989774
2-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)pyridin-4-amine
CID 62284664

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide (CID 54990055) is 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide is COCCCN(CCOC)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide?
The InChIKey is RWDWWEIMZGZDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-17-8-3-6-16(7-9-18-2)12-10-11(13(14)19)4-5-15-12/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19).
What are the key properties of 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide?
2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide has a molecular weight of 283.40 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxyethyl(3-methoxypropyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 54990055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).