3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide

C11H17N3OS2 — CID 113490495

IUPAC3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
SMILESCC(CCNc1cnccc1C(N)=S)S(C)=O
InChIInChI=1S/C11H17N3OS2/c1-8(17(2)15)3-6-14-10-7-13-5-4-9(10)11(12)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,12,16)
InChIKeyZNNCLESVYWPFJA-UHFFFAOYSA-N
MW271.41 g/mol
LogP1.28
Rot. Bonds6

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

3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide (PubChem CID 113490495) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
PubChem CID113490495
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
SMILESCC(CCNc1cnccc1C(N)=S)S(C)=O
InChIInChI=1S/C11H17N3OS2/c1-8(17(2)15)3-6-14-10-7-13-5-4-9(10)11(12)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,12,16)
InChIKeyZNNCLESVYWPFJA-UHFFFAOYSA-N
XLogP1.28
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.28
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

3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668
3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
4-chloro-N-(3-methylsulfinylbutyl)pyridine-3-carboxamide
CID 115869248
3-(2,2,3,3-tetrafluoropropylamino)pyridine-4-carbothioamide
CID 106292919

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide?
The IUPAC name of 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide (CID 113490495) is 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide is CC(CCNc1cnccc1C(N)=S)S(C)=O.
What is the InChIKey of 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide?
The InChIKey is ZNNCLESVYWPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-8(17(2)15)3-6-14-10-7-13-5-4-9(10)11(12)16/h4-5,7-8,14H,3,6H2,1-2H3,(H2,12,16).
What are the key properties of 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide?
3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide has a molecular weight of 271.41 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 113490495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).