2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride

C40H61Cl3N10S2 — CID 159580943

About 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride

2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride (PubChem CID 159580943) has the molecular formula C40H61Cl3N10S2 and a molecular weight of 852.49 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride
• PubChem CID: 159580943
• Molecular Formula: C40H61Cl3N10S2
• Molecular Weight: 852.49 g/mol
• Exact Mass: 850.36
• IUPAC Name: 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride
• SMILES: CSC/S(C)=N/C#N.Cl.Clc1ccc(CC2CCCCN2C2CCNCC2)cc1.Nc1nc(N2CCC(N3CCCCC3Cc3ccc(Cl)cc3)CC2)n[nH]1
• InChI: InChI=1S/C19H27ClN6.C17H25ClN2.C4H8N2S2.ClH/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19;18-15-6-4-14(5-7-15)13-17-3-1-2-12-20(17)16-8-10-19-11-9-16;1-7-4-8(2)6-3-5;/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24);4-7,16-17,19H,1-3,8-13H2;4H2,1-2H3;1H
• InChIKey: ZXWIBNWHCNAPSP-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 125.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.49
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride?

The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride (CID 159580943) is 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride.

What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride?

The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride is CSC/S(C)=N/C#N.Cl.Clc1ccc(CC2CCCCN2C2CCNCC2)cc1.Nc1nc(N2CCC(N3CCCCC3Cc3ccc(Cl)cc3)CC2)n[nH]1.

What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride?

The InChIKey is ZXWIBNWHCNAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN6.C17H25ClN2.C4H8N2S2.ClH/c20-15-6-4-14(5-7-15)13-17-3-1-2-10-26(17)16-8-11-25(12-9-16)19-22-18(21)23-24-19;18-15-6-4-14(5-7-15)13-17-3-1-2-12-20(17)16-8-10-19-11-9-16;1-7-4-8(2)6-3-5;/h4-7,16-17H,1-3,8-13H2,(H3,21,22,23,24);4-7,16-17,19H,1-3,8-13H2;4H2,1-2H3;1H.

What are the key properties of 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride?

2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride has a molecular weight of 852.49 g/mol, XLogP of 8.24, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl]-1-piperidin-4-ylpiperidine;3-[4-[2-[(4-chlorophenyl)methyl]piperidin-1-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;[methyl(methylsulfanylmethyl)-λ4-sulfanylidene]cyanamide;hydrochloride is sourced from PubChem (CID 159580943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).