3-(3-propoxypropylamino)pyridine-4-carbothioamide

C12H19N3OS — CID 82940958

IUPAC3-(3-propoxypropylamino)pyridine-4-carbothioamide
SMILESCCCOCCCNc1cnccc1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-2-7-16-8-3-5-15-11-9-14-6-4-10(11)12(13)17/h4,6,9,15H,2-3,5,7-8H2,1H3,(H2,13,17)
InChIKeyBIRQDMMFNRDVOL-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.94
Rot. Bonds8

About 3-(3-propoxypropylamino)pyridine-4-carbothioamide

3-(3-propoxypropylamino)pyridine-4-carbothioamide (PubChem CID 82940958) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-(3-propoxypropylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-propoxypropylamino)pyridine-4-carbothioamide
PubChem CID82940958
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-(3-propoxypropylamino)pyridine-4-carbothioamide
SMILESCCCOCCCNc1cnccc1C(N)=S
InChIInChI=1S/C12H19N3OS/c1-2-7-16-8-3-5-15-11-9-14-6-4-10(11)12(13)17/h4,6,9,15H,2-3,5,7-8H2,1H3,(H2,13,17)
InChIKeyBIRQDMMFNRDVOL-UHFFFAOYSA-N
XLogP1.94
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
3-(3-propoxypropylamino)pyridine-4-carbonitrile
CID 82942075
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
N-(3-butoxypropyl)-3-(propylamino)pyridine-4-carboxamide
CID 105071243
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-(4-imidazol-1-ylbutylamino)pyridine-4-carbothioamide
CID 114288427

Frequently Asked Questions

What is the IUPAC name of 3-(3-propoxypropylamino)pyridine-4-carbothioamide?
The IUPAC name of 3-(3-propoxypropylamino)pyridine-4-carbothioamide (CID 82940958) is 3-(3-propoxypropylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(3-propoxypropylamino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(3-propoxypropylamino)pyridine-4-carbothioamide is CCCOCCCNc1cnccc1C(N)=S.
What is the InChIKey of 3-(3-propoxypropylamino)pyridine-4-carbothioamide?
The InChIKey is BIRQDMMFNRDVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-7-16-8-3-5-15-11-9-14-6-4-10(11)12(13)17/h4,6,9,15H,2-3,5,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-(3-propoxypropylamino)pyridine-4-carbothioamide?
3-(3-propoxypropylamino)pyridine-4-carbothioamide has a molecular weight of 253.37 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propoxypropylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 82940958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).