2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide

C11H18N4O2S2 — CID 61176710

IUPAC2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C11H18N4O2S2/c1-7-6-8(2)15-11(9(7)10(12)18)13-4-5-14-19(3,16)17/h6,14H,4-5H2,1-3H3,(H2,12,18)(H,13,15)
InChIKeyBZBKRRUUOGQHCB-UHFFFAOYSA-N
MW302.43 g/mol
LogP0.29
Rot. Bonds6

About 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide

2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide (PubChem CID 61176710) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide
PubChem CID61176710
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Name2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide
SMILESCc1cc(C)c(C(N)=S)c(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C11H18N4O2S2/c1-7-6-8(2)15-11(9(7)10(12)18)13-4-5-14-19(3,16)17/h6,14H,4-5H2,1-3H3,(H2,12,18)(H,13,15)
InChIKeyBZBKRRUUOGQHCB-UHFFFAOYSA-N
XLogP0.29
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 50.29
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

methyl 3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]propanoate
CID 61295387
4,6-dimethyl-2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-3-carbothioamide
CID 106399717
2-(2-methoxypropylamino)-4,6-dimethylpyridine-3-carbothioamide
CID 102698288
3-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-3-methylbutanamide
CID 106096792
4,6-dimethyl-2-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 61003705
2-[(3-carbamothioyl-4,6-dimethyl-2-pyridinyl)amino]-N-cyclopropylacetamide
CID 61177490
2-[(1,4-dimethylpiperidin-4-yl)methylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 107164116
4,6-dimethyl-2-[(5-methylthiophen-2-yl)methylamino]pyridine-3-carbothioamide
CID 62056556
4,6-dimethyl-2-[(3-methylcyclopentyl)methylamino]pyridine-3-carbothioamide
CID 107413442
2-[(3-amino-3-oxopropyl)amino]-4,6-dimethylpyridine-3-carboxylic acid
CID 54896880
2-[1-(dimethylamino)propan-2-ylamino]-4,6-dimethylpyridine-3-carbothioamide
CID 82939682
4,6-dimethyl-2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 82873632

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide?
The IUPAC name of 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide (CID 61176710) is 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide.
What is the SMILES notation for 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide?
The canonical SMILES for 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide is Cc1cc(C)c(C(N)=S)c(NCCNS(C)(=O)=O)n1.
What is the InChIKey of 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide?
The InChIKey is BZBKRRUUOGQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-7-6-8(2)15-11(9(7)10(12)18)13-4-5-14-19(3,16)17/h6,14H,4-5H2,1-3H3,(H2,12,18)(H,13,15).
What are the key properties of 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide?
2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide has a molecular weight of 302.43 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methanesulfonamido)ethylamino]-4,6-dimethylpyridine-3-carbothioamide is sourced from PubChem (CID 61176710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).