3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide

C13H22N4S — CID 102993394

IUPAC3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide
SMILESCCN(CCCN(C)C)c1cccnc1C(N)=S
InChIInChI=1S/C13H22N4S/c1-4-17(10-6-9-16(2)3)11-7-5-8-15-12(11)13(14)18/h5,7-8H,4,6,9-10H2,1-3H3,(H2,14,18)
InChIKeyFNIGXKHSOQFGBL-UHFFFAOYSA-N
MW266.41 g/mol
LogP1.49
Rot. Bonds7

About 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide

3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide (PubChem CID 102993394) has the molecular formula C13H22N4S and a molecular weight of 266.41 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide
PubChem CID102993394
Molecular FormulaC13H22N4S
Molecular Weight266.41 g/mol
Exact Mass266.16
IUPAC Name3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide
SMILESCCN(CCCN(C)C)c1cccnc1C(N)=S
InChIInChI=1S/C13H22N4S/c1-4-17(10-6-9-16(2)3)11-7-5-8-15-12(11)13(14)18/h5,7-8H,4,6,9-10H2,1-3H3,(H2,14,18)
InChIKeyFNIGXKHSOQFGBL-UHFFFAOYSA-N
XLogP1.49
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 51.49
H-Bond Donors ≤ 51
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 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide?
The IUPAC name of 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide (CID 102993394) is 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide is CCN(CCCN(C)C)c1cccnc1C(N)=S.
What is the InChIKey of 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide?
The InChIKey is FNIGXKHSOQFGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4S/c1-4-17(10-6-9-16(2)3)11-7-5-8-15-12(11)13(14)18/h5,7-8H,4,6,9-10H2,1-3H3,(H2,14,18).
What are the key properties of 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide?
3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide has a molecular weight of 266.41 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl-ethylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 102993394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).