4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

C19H21ClN6OS — CID 135253729

About 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide

4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (PubChem CID 135253729) has the molecular formula C19H21ClN6OS and a molecular weight of 416.94 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
• PubChem CID: 135253729
• Molecular Formula: C19H21ClN6OS
• Molecular Weight: 416.94 g/mol
• Exact Mass: 416.12
• IUPAC Name: 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide
• SMILES: Nc1ccc(N2CCN(C(=S)N/N=C3/CCOc4c(Cl)ccnc43)CC2)cc1
• InChI: InChI=1S/C19H21ClN6OS/c20-15-5-7-22-17-16(6-12-27-18(15)17)23-24-19(28)26-10-8-25(9-11-26)14-3-1-13(21)2-4-14/h1-5,7H,6,8-12,21H2,(H,24,28)/b23-16-
• InChIKey: JJLFXHBNNPPORG-KQWNVCNZSA-N
• XLogP: 2.50
• TPSA: 79.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.94
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?

The IUPAC name of 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide (CID 135253729) is 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide.

What is the SMILES notation for 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?

The canonical SMILES for 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is Nc1ccc(N2CCN(C(=S)N/N=C3/CCOc4c(Cl)ccnc43)CC2)cc1.

What is the InChIKey of 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?

The InChIKey is JJLFXHBNNPPORG-KQWNVCNZSA-N. The full InChI is InChI=1S/C19H21ClN6OS/c20-15-5-7-22-17-16(6-12-27-18(15)17)23-24-19(28)26-10-8-25(9-11-26)14-3-1-13(21)2-4-14/h1-5,7H,6,8-12,21H2,(H,24,28)/b23-16-.

What are the key properties of 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide?

4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide has a molecular weight of 416.94 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminophenyl)-N-[(Z)-(8-chloro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]piperazine-1-carbothioamide is sourced from PubChem (CID 135253729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).