4-(butan-2-ylamino)quinoline-3-carbothioamide

C14H17N3S — CID 43669556

IUPAC4-(butan-2-ylamino)quinoline-3-carbothioamide
SMILESCCC(C)Nc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H17N3S/c1-3-9(2)17-13-10-6-4-5-7-12(10)16-8-11(13)14(15)18/h4-9H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBREHBJMIWGUKQZ-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.08
Rot. Bonds4

About 4-(butan-2-ylamino)quinoline-3-carbothioamide

4-(butan-2-ylamino)quinoline-3-carbothioamide (PubChem CID 43669556) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 4-(butan-2-ylamino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(butan-2-ylamino)quinoline-3-carbothioamide
PubChem CID43669556
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name4-(butan-2-ylamino)quinoline-3-carbothioamide
SMILESCCC(C)Nc1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C14H17N3S/c1-3-9(2)17-13-10-6-4-5-7-12(10)16-8-11(13)14(15)18/h4-9H,3H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBREHBJMIWGUKQZ-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-methylsulfanylethylamino)quinoline-3-carbothioamide
CID 63960019
2-[(3-carbamoylquinolin-4-yl)amino]butanoic acid
CID 43669304
4-(4-methylanilino)quinoline-3-carbothioamide
CID 43669603
4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
4-[(2-methylcyclopropyl)amino]quinoline-3-carbothioamide
CID 62410326
4-(2,2,3,3-tetrafluoropropylamino)quinoline-3-carbothioamide
CID 106292946
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
CID 43669646
4-[2-(methanesulfonamido)ethylamino]quinoline-3-carbothioamide
CID 43669673
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
4-(2-fluoroanilino)quinoline-3-carbothioamide
CID 43669596
4-(cycloheptylamino)quinoline-3-carbothioamide
CID 43669629
4-[ethyl(2-methylpropyl)amino]quinoline-3-carbothioamide
CID 43669643

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)quinoline-3-carbothioamide?
The IUPAC name of 4-(butan-2-ylamino)quinoline-3-carbothioamide (CID 43669556) is 4-(butan-2-ylamino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(butan-2-ylamino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(butan-2-ylamino)quinoline-3-carbothioamide is CCC(C)Nc1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-(butan-2-ylamino)quinoline-3-carbothioamide?
The InChIKey is BREHBJMIWGUKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-3-9(2)17-13-10-6-4-5-7-12(10)16-8-11(13)14(15)18/h4-9H,3H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of 4-(butan-2-ylamino)quinoline-3-carbothioamide?
4-(butan-2-ylamino)quinoline-3-carbothioamide has a molecular weight of 259.38 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)quinoline-3-carbothioamide is sourced from PubChem (CID 43669556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).