ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

C25H36N6S — CID 145256005

IUPACethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC.CC(C)c1ccc(N2CCN(C(=S)N/N=C3/CCN(C)c4cccnc43)CC2)cc1
InChIInChI=1S/C23H30N6S.C2H6/c1-17(2)18-6-8-19(9-7-18)28-13-15-29(16-14-28)23(30)26-25-20-10-12-27(3)21-5-4-11-24-22(20)21;1-2/h4-9,11,17H,10,12-16H2,1-3H3,(H,26,30);1-2H3/b25-20-;
InChIKeyANZSCCKQYRGUQY-RKVLWQGQSA-N
MW452.67 g/mol
LogP4.47
Rot. Bonds3

About ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide

ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (PubChem CID 145256005) has the molecular formula C25H36N6S and a molecular weight of 452.67 g/mol. Its IUPAC name is ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Nameethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
PubChem CID145256005
Molecular FormulaC25H36N6S
Molecular Weight452.67 g/mol
Exact Mass452.27
IUPAC Nameethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
SMILESCC.CC(C)c1ccc(N2CCN(C(=S)N/N=C3/CCN(C)c4cccnc43)CC2)cc1
InChIInChI=1S/C23H30N6S.C2H6/c1-17(2)18-6-8-19(9-7-18)28-13-15-29(16-14-28)23(30)26-25-20-10-12-27(3)21-5-4-11-24-22(20)21;1-2/h4-9,11,17H,10,12-16H2,1-3H3,(H,26,30);1-2H3/b25-20-;
InChIKeyANZSCCKQYRGUQY-RKVLWQGQSA-N
XLogP4.47
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.67
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-propan-2-ylpiperazine-1-carbothioamide
CID 126555600
4-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555626
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 126555887
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923
4-(3-hydroxyphenyl)-N-[(Z)-(1-prop-1-en-2-yl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555891
N-[(Z)-[1-(1-hydroxyethyl)-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]-4-(2-methylphenyl)piperazine-1-carbothioamide
CID 145255821
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
CID 126555640
4-(4-aminophenyl)-N-[(Z)-[1-[[[3-[4-[[(1-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl)amino]carbamothioyl]piperazin-1-yl]cyclohexa-1,5-dien-1-yl]amino]methyl]-2,3-dihydro-1,5-naphthyridin-4-ylidene]amino]piperazine-1-carbothioamide
CID 126555932
4-(4-cyanophenyl)-N-methyl-N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 126555637
4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
CID 135253729
4-acetyl-N-[(Z)-2,3-dihydro-1H-1,5-naphthyridin-4-ylideneamino]piperazine-1-carbothioamide
CID 137033746
N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 126555815

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The IUPAC name of ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide (CID 145256005) is ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is CC.CC(C)c1ccc(N2CCN(C(=S)N/N=C3/CCN(C)c4cccnc43)CC2)cc1.
What is the InChIKey of ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
The InChIKey is ANZSCCKQYRGUQY-RKVLWQGQSA-N. The full InChI is InChI=1S/C23H30N6S.C2H6/c1-17(2)18-6-8-19(9-7-18)28-13-15-29(16-14-28)23(30)26-25-20-10-12-27(3)21-5-4-11-24-22(20)21;1-2/h4-9,11,17H,10,12-16H2,1-3H3,(H,26,30);1-2H3/b25-20-;.
What are the key properties of ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide?
ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide has a molecular weight of 452.67 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-(4-propan-2-ylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 145256005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).