5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H23ClFN5S — CID 169377589

IUPAC5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2SCc2cccc(Cl)c2F)C(N)=N1
InChIInChI=1S/C21H23ClFN5S/c22-15-8-6-7-14(18(15)23)13-29-17-10-3-2-9-16(17)28-20(25)26-19(24)27-21(28)11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-13H2,(H4,24,25,26,27)
InChIKeyUJCWOJALRNSCTR-UHFFFAOYSA-N
MW431.97 g/mol
LogP4.88
Rot. Bonds4

About 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377589) has the molecular formula C21H23ClFN5S and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377589
Molecular FormulaC21H23ClFN5S
Molecular Weight431.97 g/mol
Exact Mass431.13
IUPAC Name5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccccc2SCc2cccc(Cl)c2F)C(N)=N1
InChIInChI=1S/C21H23ClFN5S/c22-15-8-6-7-14(18(15)23)13-29-17-10-3-2-9-16(17)28-20(25)26-19(24)27-21(28)11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-13H2,(H4,24,25,26,27)
InChIKeyUJCWOJALRNSCTR-UHFFFAOYSA-N
XLogP4.88
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377589) is 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccccc2SCc2cccc(Cl)c2F)C(N)=N1.
What is the InChIKey of 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is UJCWOJALRNSCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5S/c22-15-8-6-7-14(18(15)23)13-29-17-10-3-2-9-16(17)28-20(25)26-19(24)27-21(28)11-4-1-5-12-21/h2-3,6-10H,1,4-5,11-13H2,(H4,24,25,26,27).
What are the key properties of 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 431.97 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).