6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide

C13H21N3OS — CID 54998874

IUPAC6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide
SMILESCCC(CC)N(CCO)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H21N3OS/c1-3-11(4-2)16(7-8-17)12-6-5-10(9-15-12)13(14)18/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H2,14,18)
InChIKeyKKIHNCCXXXXQER-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.70
Rot. Bonds7

About 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide

6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide (PubChem CID 54998874) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide
PubChem CID54998874
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide
SMILESCCC(CC)N(CCO)c1ccc(C(N)=S)cn1
InChIInChI=1S/C13H21N3OS/c1-3-11(4-2)16(7-8-17)12-6-5-10(9-15-12)13(14)18/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H2,14,18)
InChIKeyKKIHNCCXXXXQER-UHFFFAOYSA-N
XLogP1.70
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide?
The IUPAC name of 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide (CID 54998874) is 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide is CCC(CC)N(CCO)c1ccc(C(N)=S)cn1.
What is the InChIKey of 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide?
The InChIKey is KKIHNCCXXXXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-11(4-2)16(7-8-17)12-6-5-10(9-15-12)13(14)18/h5-6,9,11,17H,3-4,7-8H2,1-2H3,(H2,14,18).
What are the key properties of 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide?
6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide has a molecular weight of 267.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxyethyl(pentan-3-yl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 54998874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).