N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine

C18H27ClF2N6OS2 — CID 129258181

About N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine

N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine (PubChem CID 129258181) has the molecular formula C18H27ClF2N6OS2 and a molecular weight of 481.04 g/mol. Its IUPAC name is N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine
• PubChem CID: 129258181
• Molecular Formula: C18H27ClF2N6OS2
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.13
• IUPAC Name: N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine
• SMILES: O=S(CNc1ncns1)c1cc(Cl)c(NCCCCNCCCNCCF)cc1F
• InChI: InChI=1S/C18H27ClF2N6OS2/c19-14-10-17(30(28)13-26-18-25-12-27-29-18)15(21)11-16(14)24-8-2-1-5-22-6-3-7-23-9-4-20/h10-12,22-24H,1-9,13H2,(H,25,26,27)
• InChIKey: KFVAGXZAWRNXKB-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 90.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine?

The IUPAC name of N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine (CID 129258181) is N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine.

What is the SMILES notation for N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine?

The canonical SMILES for N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine is O=S(CNc1ncns1)c1cc(Cl)c(NCCCCNCCCNCCF)cc1F.

What is the InChIKey of N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine?

The InChIKey is KFVAGXZAWRNXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N6OS2/c19-14-10-17(30(28)13-26-18-25-12-27-29-18)15(21)11-16(14)24-8-2-1-5-22-6-3-7-23-9-4-20/h10-12,22-24H,1-9,13H2,(H,25,26,27).

What are the key properties of N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine?

N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine has a molecular weight of 481.04 g/mol, XLogP of 3.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-chloro-5-fluoro-4-[(1,2,4-thiadiazol-5-ylamino)methylsulfinyl]phenyl]-N-[3-(2-fluoroethylamino)propyl]butane-1,4-diamine is sourced from PubChem (CID 129258181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).