3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide

C15H15N3S — CID 114288410

IUPAC3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NC1CC1c1ccccc1
InChIInChI=1S/C15H15N3S/c16-15(19)11-6-7-17-9-14(11)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13,18H,8H2,(H2,16,19)
InChIKeyZGZISTITTQWARR-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.68
Rot. Bonds4

About 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide

3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide (PubChem CID 114288410) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide
PubChem CID114288410
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NC1CC1c1ccccc1
InChIInChI=1S/C15H15N3S/c16-15(19)11-6-7-17-9-14(11)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13,18H,8H2,(H2,16,19)
InChIKeyZGZISTITTQWARR-UHFFFAOYSA-N
XLogP2.68
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide (CID 114288410) is 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide is NC(=S)c1ccncc1NC1CC1c1ccccc1.
What is the InChIKey of 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide?
The InChIKey is ZGZISTITTQWARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c16-15(19)11-6-7-17-9-14(11)18-13-8-12(13)10-4-2-1-3-5-10/h1-7,9,12-13,18H,8H2,(H2,16,19).
What are the key properties of 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide?
3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide has a molecular weight of 269.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-phenylcyclopropyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).