4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide

C16H19N3S — CID 62860117

IUPAC4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide
SMILESCN(CC1CCC1)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H19N3S/c1-19(10-11-5-4-6-11)15-12-7-2-3-8-14(12)18-9-13(15)16(17)20/h2-3,7-9,11H,4-6,10H2,1H3,(H2,17,20)
InChIKeyJJRGUNFSKXANBN-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.11
Rot. Bonds4

About 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide

4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide (PubChem CID 62860117) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide
PubChem CID62860117
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide
SMILESCN(CC1CCC1)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H19N3S/c1-19(10-11-5-4-6-11)15-12-7-2-3-8-14(12)18-9-13(15)16(17)20/h2-3,7-9,11H,4-6,10H2,1H3,(H2,17,20)
InChIKeyJJRGUNFSKXANBN-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
CID 43669616
ethyl 4-[cyclopropylmethyl(methyl)amino]quinoline-3-carboxylate
CID 133277761
4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbonitrile
CID 62861012
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
CID 43669646
4-[cyclopropyl(propyl)amino]quinoline-3-carbothioamide
CID 43669639
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
CID 43669662
4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
2-[(3-carbamoylquinolin-4-yl)-methylamino]acetic acid
CID 43669305
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
4-[butyl(ethyl)amino]quinoline-3-carbothioamide
CID 43669583
4-[ethyl(2-methylpropyl)amino]quinoline-3-carbothioamide
CID 43669643

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide?
The IUPAC name of 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide (CID 62860117) is 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide.
What is the SMILES notation for 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide?
The canonical SMILES for 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide is CN(CC1CCC1)c1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide?
The InChIKey is JJRGUNFSKXANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-19(10-11-5-4-6-11)15-12-7-2-3-8-14(12)18-9-13(15)16(17)20/h2-3,7-9,11H,4-6,10H2,1H3,(H2,17,20).
What are the key properties of 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide?
4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide has a molecular weight of 285.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide is sourced from PubChem (CID 62860117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).