3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide

C9H14N4O2S2 — CID 114288202

IUPAC3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
SMILESCS(=O)(=O)NCCNc1cnccc1C(N)=S
InChIInChI=1S/C9H14N4O2S2/c1-17(14,15)13-5-4-12-8-6-11-3-2-7(8)9(10)16/h2-3,6,12-13H,4-5H2,1H3,(H2,10,16)
InChIKeySPPPPCQQYKMPAR-UHFFFAOYSA-N
MW274.37 g/mol
LogP-0.32
Rot. Bonds6

About 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide

3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide (PubChem CID 114288202) has the molecular formula C9H14N4O2S2 and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
PubChem CID114288202
Molecular FormulaC9H14N4O2S2
Molecular Weight274.37 g/mol
Exact Mass274.06
IUPAC Name3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
SMILESCS(=O)(=O)NCCNc1cnccc1C(N)=S
InChIInChI=1S/C9H14N4O2S2/c1-17(14,15)13-5-4-12-8-6-11-3-2-7(8)9(10)16/h2-3,6,12-13H,4-5H2,1H3,(H2,10,16)
InChIKeySPPPPCQQYKMPAR-UHFFFAOYSA-N
XLogP-0.32
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-(3-sulfamoylpropylamino)pyridine-4-carbothioamide
CID 114288424
3-(2-fluoroethylamino)pyridine-4-carbothioamide
CID 130504428
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
3-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-4-carbothioamide
CID 114288483
3-(3-methylsulfinylbutylamino)pyridine-4-carbothioamide
CID 113490495
N-[2-[(3-bromo-4-pyridinyl)amino]ethyl]methanesulfonamide
CID 104776803
2-[(4-carbamothioyl-3-pyridinyl)amino]-N,N-dimethylacetamide
CID 114288182
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
2-[2-(methanesulfonamido)ethylamino]-5-(trifluoromethyl)benzenecarbothioamide
CID 43546238
3-[2-[2-methoxyethyl(methyl)amino]ethylamino]pyridine-4-carbothioamide
CID 113269668

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide (CID 114288202) is 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide is CS(=O)(=O)NCCNc1cnccc1C(N)=S.
What is the InChIKey of 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide?
The InChIKey is SPPPPCQQYKMPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S2/c1-17(14,15)13-5-4-12-8-6-11-3-2-7(8)9(10)16/h2-3,6,12-13H,4-5H2,1H3,(H2,10,16).
What are the key properties of 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide?
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide has a molecular weight of 274.37 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).