1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea

C20H18ClFN4S2 — CID 21008661

About 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea

1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 21008661) has the molecular formula C20H18ClFN4S2 and a molecular weight of 432.98 g/mol. Its IUPAC name is 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

• Compound Name: 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea
• PubChem CID: 21008661
• Molecular Formula: C20H18ClFN4S2
• Molecular Weight: 432.98 g/mol
• Exact Mass: 432.06
• IUPAC Name: 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea
• SMILES: Fc1ccc(NC(=S)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1Cl
• InChI: InChI=1S/C20H18ClFN4S2/c21-15-10-14(6-7-16(15)22)23-19(27)25-20-24-17-8-9-26(12-18(17)28-20)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H2,23,24,25,27)
• InChIKey: KSKHNTVTWTYDOQ-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.98
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea?

The IUPAC name of 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea (CID 21008661) is 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea.

What is the SMILES notation for 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea?

The canonical SMILES for 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2nc3c(s2)CN(Cc2ccccc2)CC3)cc1Cl.

What is the InChIKey of 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea?

The InChIKey is KSKHNTVTWTYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4S2/c21-15-10-14(6-7-16(15)22)23-19(27)25-20-24-17-8-9-26(12-18(17)28-20)11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H2,23,24,25,27).

What are the key properties of 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea?

1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 432.98 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 21008661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).