4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide

C18H21N5OS — CID 155561975

IUPAC4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N5OS/c1-24-17-7-5-16(6-8-17)22-10-12-23(13-11-22)18(25)21-20-14-15-4-2-3-9-19-15/h2-9,14H,10-13H2,1H3,(H,21,25)/b20-14-
InChIKeyHEEVVOIUUKNHCI-ZHZULCJRSA-N
MW355.47 g/mol
LogP2.12
Rot. Bonds4

About 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide

4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide (PubChem CID 155561975) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
PubChem CID155561975
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N5OS/c1-24-17-7-5-16(6-8-17)22-10-12-23(13-11-22)18(25)21-20-14-15-4-2-3-9-19-15/h2-9,14H,10-13H2,1H3,(H,21,25)/b20-14-
InChIKeyHEEVVOIUUKNHCI-ZHZULCJRSA-N
XLogP2.12
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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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Related Compounds

N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide
CID 170856475
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
2-(4-methoxyphenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5425519
4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 108989094
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 87704248
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218
2-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6872292
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
N-ethyl-4-(4-methoxyphenyl)-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111242080
copper N-[(6-methyl-2-pyridinyl)methylideneamino]piperidine-1-carbothioamide
CID 50910602

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide (CID 155561975) is 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)N/N=C\c3ccccn3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
The InChIKey is HEEVVOIUUKNHCI-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-24-17-7-5-16(6-8-17)22-10-12-23(13-11-22)18(25)21-20-14-15-4-2-3-9-19-15/h2-9,14H,10-13H2,1H3,(H,21,25)/b20-14-.
What are the key properties of 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide?
4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide has a molecular weight of 355.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide is sourced from PubChem (CID 155561975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).