1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea

C24H29FN6O3S2 — CID 90893888

About 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea

1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea (PubChem CID 90893888) has the molecular formula C24H29FN6O3S2 and a molecular weight of 532.67 g/mol. Its IUPAC name is 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea.

Molecular Properties

• Compound Name: 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
• PubChem CID: 90893888
• Molecular Formula: C24H29FN6O3S2
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.17
• IUPAC Name: 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea
• SMILES: C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)NC(=S)N=CN)cc2)CC1)N1CCCc2cc(F)ccc21
• InChI: InChI=1S/C24H29FN6O3S2/c1-17(31-10-2-3-18-15-19(25)4-9-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24(35)27-16-26/h4-9,15-17H,2-3,10-14H2,1H3,(H3,26,27,28,35)/t17-/m1/s1
• InChIKey: RPIBFRQVKSQVHF-QGZVFWFLSA-N
• XLogP: 1.87
• TPSA: 111.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?

The IUPAC name of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea (CID 90893888) is 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea.

What is the SMILES notation for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?

The canonical SMILES for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea is C[C@H](C(=O)N1CCN(c2ccc(S(=O)(=O)NC(=S)N=CN)cc2)CC1)N1CCCc2cc(F)ccc21.

What is the InChIKey of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?

The InChIKey is RPIBFRQVKSQVHF-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29FN6O3S2/c1-17(31-10-2-3-18-15-19(25)4-9-22(18)31)23(32)30-13-11-29(12-14-30)20-5-7-21(8-6-20)36(33,34)28-24(35)27-16-26/h4-9,15-17H,2-3,10-14H2,1H3,(H3,26,27,28,35)/t17-/m1/s1.

What are the key properties of 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea?

1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea has a molecular weight of 532.67 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethylidene)-3-[4-[4-[(2R)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]phenyl]sulfonylthiourea is sourced from PubChem (CID 90893888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).