2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide

C14H17N3S2 — CID 61452711

IUPAC2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCC(C)N(Cc1cccs1)c1ncccc1C(N)=S
InChIInChI=1S/C14H17N3S2/c1-10(2)17(9-11-5-4-8-19-11)14-12(13(15)18)6-3-7-16-14/h3-8,10H,9H2,1-2H3,(H2,15,18)
InChIKeyDAMGCEXNJOFBAY-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.19
Rot. Bonds5

About 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide

2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide (PubChem CID 61452711) has the molecular formula C14H17N3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
PubChem CID61452711
Molecular FormulaC14H17N3S2
Molecular Weight291.44 g/mol
Exact Mass291.09
IUPAC Name2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCC(C)N(Cc1cccs1)c1ncccc1C(N)=S
InChIInChI=1S/C14H17N3S2/c1-10(2)17(9-11-5-4-8-19-11)14-12(13(15)18)6-3-7-16-14/h3-8,10H,9H2,1-2H3,(H2,15,18)
InChIKeyDAMGCEXNJOFBAY-UHFFFAOYSA-N
XLogP3.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.19
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

3-[propan-2-yl(thiophen-2-ylmethyl)amino]pyrazine-2-carbothioamide
CID 62684451
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449471
5-amino-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carboxamide
CID 61453095
2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbaldehyde
CID 114055506
3-chloro-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-4-carboximidamide
CID 136739374
2-[2-methoxyethyl(propan-2-yl)amino]pyridine-3-carbothioamide
CID 82951921
6-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-2-carbothioamide
CID 64589255
4-N-propan-2-yl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,5-diamine
CID 79917686
3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596615
N'-hydroxy-6-methyl-2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carboximidamide
CID 76916135
2-[methyl(2-methylpropyl)amino]pyridine-3-carbothioamide
CID 43272299
5-bromo-2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)pyridine-2,3-diamine
CID 54946602

Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide (CID 61452711) is 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide is CC(C)N(Cc1cccs1)c1ncccc1C(N)=S.
What is the InChIKey of 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide?
The InChIKey is DAMGCEXNJOFBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-10(2)17(9-11-5-4-8-19-11)14-12(13(15)18)6-3-7-16-14/h3-8,10H,9H2,1-2H3,(H2,15,18).
What are the key properties of 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide?
2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide has a molecular weight of 291.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 61452711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).