3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide

C12H20N4S — CID 114288483

IUPAC3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
SMILESCC(C)N(C)CCNc1cnccc1C(N)=S
InChIInChI=1S/C12H20N4S/c1-9(2)16(3)7-6-15-11-8-14-5-4-10(11)12(13)17/h4-5,8-9,15H,6-7H2,1-3H3,(H2,13,17)
InChIKeyFVDBOOHWEMZRII-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.47
Rot. Bonds6

About 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide

3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide (PubChem CID 114288483) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
PubChem CID114288483
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC Name3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
SMILESCC(C)N(C)CCNc1cnccc1C(N)=S
InChIInChI=1S/C12H20N4S/c1-9(2)16(3)7-6-15-11-8-14-5-4-10(11)12(13)17/h4-5,8-9,15H,6-7H2,1-3H3,(H2,13,17)
InChIKeyFVDBOOHWEMZRII-UHFFFAOYSA-N
XLogP1.47
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.47
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-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
CID 113490495
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-4-carbothioamide
CID 114288338
4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carbothioamide
CID 62926454
3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide (CID 114288483) is 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide is CC(C)N(C)CCNc1cnccc1C(N)=S.
What is the InChIKey of 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide?
The InChIKey is FVDBOOHWEMZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-9(2)16(3)7-6-15-11-8-14-5-4-10(11)12(13)17/h4-5,8-9,15H,6-7H2,1-3H3,(H2,13,17).
What are the key properties of 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide?
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide has a molecular weight of 252.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).