4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide

C13H19N5S — CID 5494135

IUPAC4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(C)CC1)c1ccccn1
InChIInChI=1S/C13H19N5S/c1-11(12-5-3-4-6-14-12)15-16-13(19)18-9-7-17(2)8-10-18/h3-6H,7-10H2,1-2H3,(H,16,19)/b15-11-
InChIKeyLTIXEUIPPSOCDQ-PTNGSMBKSA-N
MW277.40 g/mol
LogP0.93
Rot. Bonds2

About 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide

4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide (PubChem CID 5494135) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
PubChem CID5494135
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide
SMILESC/C(=N/NC(=S)N1CCN(C)CC1)c1ccccn1
InChIInChI=1S/C13H19N5S/c1-11(12-5-3-4-6-14-12)15-16-13(19)18-9-7-17(2)8-10-18/h3-6H,7-10H2,1-2H3,(H,16,19)/b15-11-
InChIKeyLTIXEUIPPSOCDQ-PTNGSMBKSA-N
XLogP0.93
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide (CID 5494135) is 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide is C/C(=N/NC(=S)N1CCN(C)CC1)c1ccccn1.
What is the InChIKey of 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
The InChIKey is LTIXEUIPPSOCDQ-PTNGSMBKSA-N. The full InChI is InChI=1S/C13H19N5S/c1-11(12-5-3-4-6-14-12)15-16-13(19)18-9-7-17(2)8-10-18/h3-6H,7-10H2,1-2H3,(H,16,19)/b15-11-.
What are the key properties of 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide?
4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide has a molecular weight of 277.40 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 5494135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).