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

C13H16N4O2S2 — CID 43669673

IUPAC4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
SMILESCS(=O)(=O)NCCNc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C13H16N4O2S2/c1-21(18,19)17-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)20/h2-5,8,17H,6-7H2,1H3,(H2,14,20)(H,15,16)
InChIKeyFMNSFMXNZSZLJP-UHFFFAOYSA-N
MW324.43 g/mol
LogP0.83
Rot. Bonds6

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

4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide (PubChem CID 43669673) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
PubChem CID43669673
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
SMILESCS(=O)(=O)NCCNc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C13H16N4O2S2/c1-21(18,19)17-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)20/h2-5,8,17H,6-7H2,1H3,(H2,14,20)(H,15,16)
InChIKeyFMNSFMXNZSZLJP-UHFFFAOYSA-N
XLogP0.83
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 50.83
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

4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
CID 63960019
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
CID 106292946
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
3-[2-(methanesulfonamido)ethylamino]pyridine-4-carbothioamide
CID 114288202
4-[(2-methylcyclopropyl)amino]quinoline-3-carbothioamide
CID 62410326
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
4-(2-fluoroanilino)quinoline-3-carbothioamide
CID 43669596
4-(cycloheptylamino)quinoline-3-carbothioamide
CID 43669629
4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
CID 43669739
2,3-difluoro-4-[2-(methanesulfonamido)ethylamino]benzenecarbothioamide
CID 107934552
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793

Frequently Asked Questions

What is the IUPAC name of 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide?
The IUPAC name of 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide (CID 43669673) is 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide.
What is the SMILES notation for 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide?
The canonical SMILES for 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide is CS(=O)(=O)NCCNc1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide?
The InChIKey is FMNSFMXNZSZLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-21(18,19)17-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)20/h2-5,8,17H,6-7H2,1H3,(H2,14,20)(H,15,16).
What are the key properties of 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide?
4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide has a molecular weight of 324.43 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide is sourced from PubChem (CID 43669673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).