4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide

C14H22N4S — CID 55156663

IUPAC4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCC(C)N1CCC(CNc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C14H22N4S/c1-10(2)18-6-4-11(9-18)8-17-12-3-5-16-13(7-12)14(15)19/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyUDEQXKQNEWXSDB-UHFFFAOYSA-N
MW278.43 g/mol
LogP1.86
Rot. Bonds5

About 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide

4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide (PubChem CID 55156663) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide
PubChem CID55156663
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide
SMILESCC(C)N1CCC(CNc2ccnc(C(N)=S)c2)C1
InChIInChI=1S/C14H22N4S/c1-10(2)18-6-4-11(9-18)8-17-12-3-5-16-13(7-12)14(15)19/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyUDEQXKQNEWXSDB-UHFFFAOYSA-N
XLogP1.86
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 51.86
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 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide (CID 55156663) is 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide is CC(C)N1CCC(CNc2ccnc(C(N)=S)c2)C1.
What is the InChIKey of 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide?
The InChIKey is UDEQXKQNEWXSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-10(2)18-6-4-11(9-18)8-17-12-3-5-16-13(7-12)14(15)19/h3,5,7,10-11H,4,6,8-9H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide?
4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide has a molecular weight of 278.43 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-propan-2-ylpyrrolidin-3-yl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 55156663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).