2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide

C14H22N4S — CID 79318536

IUPAC2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide
SMILESCCN1CCCC1CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C14H22N4S/c1-3-18-8-4-5-12(18)10-17(2)13-9-11(14(15)19)6-7-16-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,15,19)
InChIKeyMFKYRKWQBLHDIU-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.64
Rot. Bonds5

About 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide

2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide (PubChem CID 79318536) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide
PubChem CID79318536
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC Name2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide
SMILESCCN1CCCC1CN(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C14H22N4S/c1-3-18-8-4-5-12(18)10-17(2)13-9-11(14(15)19)6-7-16-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,15,19)
InChIKeyMFKYRKWQBLHDIU-UHFFFAOYSA-N
XLogP1.64
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 63234244
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]methanol
CID 79318503
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
4-(aminomethyl)-5-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridin-2-amine
CID 114926731
[6-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]methanol
CID 79319929
6-chloro-2-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-N-methylpyridine-2,4-diamine
CID 104924609
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919785
6-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-N-methylpyridine-2,6-diamine
CID 80651922
6-[(cyclopropylamino)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyridazin-3-amine
CID 79311011
6-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrazin-2-amine
CID 79315343
5-(ethylaminomethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methylpyrazin-2-amine
CID 107380506
methyl 3-amino-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carboxylate
CID 79309782

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide?
The IUPAC name of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide (CID 79318536) is 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide is CCN1CCCC1CN(C)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide?
The InChIKey is MFKYRKWQBLHDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-3-18-8-4-5-12(18)10-17(2)13-9-11(14(15)19)6-7-16-13/h6-7,9,12H,3-5,8,10H2,1-2H3,(H2,15,19).
What are the key properties of 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide?
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 79318536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).