6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide

C15H17N3OS — CID 64593716

IUPAC6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(N(CCO)Cc2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c16-15(20)13-7-4-8-14(17-13)18(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2,(H2,16,20)
InChIKeyVTFBBTMPFZGYQT-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.71
Rot. Bonds6

About 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide

6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide (PubChem CID 64593716) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
PubChem CID64593716
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
SMILESNC(=S)c1cccc(N(CCO)Cc2ccccc2)n1
InChIInChI=1S/C15H17N3OS/c16-15(20)13-7-4-8-14(17-13)18(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2,(H2,16,20)
InChIKeyVTFBBTMPFZGYQT-UHFFFAOYSA-N
XLogP1.71
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(diethylamino)pyridine-2-carbothioamide
CID 64587426
6-[benzyl(2-hydroxyethyl)amino]pyrazine-2-carboxylic acid
CID 66450502
N,N-dibenzyl-6-chloropyridin-2-amine
CID 130159096
2-[[4-(aminomethyl)-6-methyl-2-pyridinyl]-benzylamino]ethanol
CID 114765175
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
2-[(5-amino-6-methoxy-2-pyridinyl)-benzylamino]ethanol
CID 62114263
6-(dimethylamino)pyridine-2-carbothioamide
CID 64587455
6-[(4-chlorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589054
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
2-[[4-(aminomethyl)pyrimidin-2-yl]-benzylamino]ethanol
CID 107541913
2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
CID 107546750
6-[(3-fluorophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 64589215

Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide?
The IUPAC name of 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide (CID 64593716) is 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide is NC(=S)c1cccc(N(CCO)Cc2ccccc2)n1.
What is the InChIKey of 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide?
The InChIKey is VTFBBTMPFZGYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-15(20)13-7-4-8-14(17-13)18(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2,(H2,16,20).
What are the key properties of 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide?
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide has a molecular weight of 287.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 64593716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).