N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide

C20H26N6S — CID 89140367

IUPACN-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESC=C/C=C\C1=C(N)/C(=N\NC(=S)N2CCN(c3ccccn3)CC2)CCC1
InChIInChI=1S/C20H26N6S/c1-2-3-7-16-8-6-9-17(19(16)21)23-24-20(27)26-14-12-25(13-15-26)18-10-4-5-11-22-18/h2-5,7,10-11H,1,6,8-9,12-15,21H2,(H,24,27)/b7-3-,23-17-
InChIKeySTMLEVFAJDELMX-FTERVMMXSA-N
MW382.54 g/mol
LogP2.57
Rot. Bonds4

About N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide

N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 89140367) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID89140367
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC NameN-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESC=C/C=C\C1=C(N)/C(=N\NC(=S)N2CCN(c3ccccn3)CC2)CCC1
InChIInChI=1S/C20H26N6S/c1-2-3-7-16-8-6-9-17(19(16)21)23-24-20(27)26-14-12-25(13-15-26)18-10-4-5-11-22-18/h2-5,7,10-11H,1,6,8-9,12-15,21H2,(H,24,27)/b7-3-,23-17-
InChIKeySTMLEVFAJDELMX-FTERVMMXSA-N
XLogP2.57
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
4-pyridin-2-yl-N-[(E)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 25112862
N-[(E)-6,7-dihydro-5H-quinolin-8-ylideneamino]-9-pyridin-2-yl-3,9-diazaspiro[5.5]undecane-3-carbothioamide
CID 163213863
5-pyridin-2-yl-1,5-diazocane-1-carbothiohydrazide
CID 175705075
4-pyridin-2-yl-N-[(Z)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
CID 5464857
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
4-pyridin-2-yl-N-quinazolin-6-ylpiperazine-1-carbothioamide
CID 3525121
1-fluoro-4-pyridin-2-ylpiperazine
CID 143401045
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
methanamine;1-methyl-4-pyridin-2-ylpiperazine
CID 145148686
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 89140367) is N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide is C=C/C=C\C1=C(N)/C(=N\NC(=S)N2CCN(c3ccccn3)CC2)CCC1.
What is the InChIKey of N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is STMLEVFAJDELMX-FTERVMMXSA-N. The full InChI is InChI=1S/C20H26N6S/c1-2-3-7-16-8-6-9-17(19(16)21)23-24-20(27)26-14-12-25(13-15-26)18-10-4-5-11-22-18/h2-5,7,10-11H,1,6,8-9,12-15,21H2,(H,24,27)/b7-3-,23-17-.
What are the key properties of N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 382.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-amino-3-[(1Z)-buta-1,3-dienyl]cyclohex-2-en-1-ylidene]amino]-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 89140367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).