4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide

C16H15N3S2 — CID 43669662

IUPAC4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
SMILESCN(Cc1ccsc1)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H15N3S2/c1-19(9-11-6-7-21-10-11)15-12-4-2-3-5-14(12)18-8-13(15)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20)
InChIKeyVBOLGDPXSOJLOE-UHFFFAOYSA-N
MW313.45 g/mol
LogP3.57
Rot. Bonds4

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

4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide (PubChem CID 43669662) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
PubChem CID43669662
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
SMILESCN(Cc1ccsc1)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H15N3S2/c1-19(9-11-6-7-21-10-11)15-12-4-2-3-5-14(12)18-8-13(15)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20)
InChIKeyVBOLGDPXSOJLOE-UHFFFAOYSA-N
XLogP3.57
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
CID 43669646
4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
4-[ethyl(2-methylpropyl)amino]quinoline-3-carbothioamide
CID 43669643
4-[butyl(ethyl)amino]quinoline-3-carbothioamide
CID 43669583
5-methyl-2-[methyl(thiophen-3-ylmethyl)amino]benzenecarbothioamide
CID 114017039
4-[3-aminopropyl(methyl)amino]quinoline-3-carboxamide
CID 115319371
4-[cyclopropyl(propyl)amino]quinoline-3-carbothioamide
CID 43669639
4-[3-(dimethylamino)propoxy]quinoline-3-carbothioamide
CID 61104811
1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
CID 63758073
4-[ethyl(methyl)amino]quinoline-3-carboxylic acid
CID 61340798

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide?
The IUPAC name of 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide (CID 43669662) is 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide.
What is the SMILES notation for 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide?
The canonical SMILES for 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide is CN(Cc1ccsc1)c1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide?
The InChIKey is VBOLGDPXSOJLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-19(9-11-6-7-21-10-11)15-12-4-2-3-5-14(12)18-8-13(15)16(17)20/h2-8,10H,9H2,1H3,(H2,17,20).
What are the key properties of 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide?
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide is sourced from PubChem (CID 43669662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).