2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide

C16H24N4S — CID 106023919

IUPAC2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCN1CCCC1CNc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C16H24N4S/c1-20-8-4-6-12(20)10-18-16-13(15(17)21)9-11-5-2-3-7-14(11)19-16/h9,12H,2-8,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyAYIYSNCJPNLAGX-UHFFFAOYSA-N
MW304.46 g/mol
LogP2.10
Rot. Bonds4

About 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide

2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide (PubChem CID 106023919) has the molecular formula C16H24N4S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide.

Molecular Properties

Compound Name2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
PubChem CID106023919
Molecular FormulaC16H24N4S
Molecular Weight304.46 g/mol
Exact Mass304.17
IUPAC Name2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide
SMILESCN1CCCC1CNc1nc2c(cc1C(N)=S)CCCC2
InChIInChI=1S/C16H24N4S/c1-20-8-4-6-12(20)10-18-16-13(15(17)21)9-11-5-2-3-7-14(11)19-16/h9,12H,2-8,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyAYIYSNCJPNLAGX-UHFFFAOYSA-N
XLogP2.10
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The IUPAC name of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide (CID 106023919) is 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide.
What is the SMILES notation for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The canonical SMILES for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide is CN1CCCC1CNc1nc2c(cc1C(N)=S)CCCC2.
What is the InChIKey of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
The InChIKey is AYIYSNCJPNLAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S/c1-20-8-4-6-12(20)10-18-16-13(15(17)21)9-11-5-2-3-7-14(11)19-16/h9,12H,2-8,10H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide?
2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide has a molecular weight of 304.46 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrrolidin-2-yl)methylamino]-5,6,7,8-tetrahydroquinoline-3-carbothioamide is sourced from PubChem (CID 106023919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).