4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide

C13H15N3S2 — CID 63960019

IUPAC4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
SMILESCSCCNc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C13H15N3S2/c1-18-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)17/h2-5,8H,6-7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJGXWGNZRJZCWGJ-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.64
Rot. Bonds5

About 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide

4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide (PubChem CID 63960019) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
PubChem CID63960019
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
SMILESCSCCNc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C13H15N3S2/c1-18-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)17/h2-5,8H,6-7H2,1H3,(H2,14,17)(H,15,16)
InChIKeyJGXWGNZRJZCWGJ-UHFFFAOYSA-N
XLogP2.64
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
CID 43669673
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
CID 106292946
4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
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
4-(3-bromoanilino)quinoline-3-carbothioamide
CID 43669593
4-(2-methoxyethylamino)quinoline-3-carboxylic acid
CID 61340793
ethyl 4-(2-phenylethylamino)quinoline-3-carboxylate
CID 709117

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide?
The IUPAC name of 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide (CID 63960019) is 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide is CSCCNc1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide?
The InChIKey is JGXWGNZRJZCWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-18-7-6-15-12-9-4-2-3-5-11(9)16-8-10(12)13(14)17/h2-5,8H,6-7H2,1H3,(H2,14,17)(H,15,16).
What are the key properties of 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide?
4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide has a molecular weight of 277.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide is sourced from PubChem (CID 63960019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).