1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea

C25H35Cl2N9OS — CID 58830182

About 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea

1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea (PubChem CID 58830182) has the molecular formula C25H35Cl2N9OS and a molecular weight of 580.59 g/mol. Its IUPAC name is 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea.

Molecular Properties

• Compound Name: 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
• PubChem CID: 58830182
• Molecular Formula: C25H35Cl2N9OS
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.21
• IUPAC Name: 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea
• SMILES: CC[C@H]1CN(c2nc(N)c(C(=O)NNC(=S)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H35Cl2N9OS/c1-3-18-15-35(23-21(27)30-20(22(28)31-23)24(37)32-33-25(38)29-2)12-13-36(18)19-8-10-34(11-9-19)14-16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,28,31)(H,32,37)(H2,29,33,38)/t18-/m0/s1
• InChIKey: QGKCESUXVJHZGY-SFHVURJKSA-N
• XLogP: 2.67
• TPSA: 114.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?

The IUPAC name of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea (CID 58830182) is 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea.

What is the SMILES notation for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?

The canonical SMILES for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea is CC[C@H]1CN(c2nc(N)c(C(=O)NNC(=S)NC)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?

The InChIKey is QGKCESUXVJHZGY-SFHVURJKSA-N. The full InChI is InChI=1S/C25H35Cl2N9OS/c1-3-18-15-35(23-21(27)30-20(22(28)31-23)24(37)32-33-25(38)29-2)12-13-36(18)19-8-10-34(11-9-19)14-16-4-6-17(26)7-5-16/h4-7,18-19H,3,8-15H2,1-2H3,(H2,28,31)(H,32,37)(H2,29,33,38)/t18-/m0/s1.

What are the key properties of 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea?

1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea has a molecular weight of 580.59 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-amino-6-chloro-5-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]pyrazine-2-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 58830182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).