N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine

C14H20BrFN6S2 — CID 170092607

IUPACN-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESNCCNCCCCNc1cc(F)c(SNc2ncns2)cc1Br
InChIInChI=1S/C14H20BrFN6S2/c15-10-7-13(23-22-14-20-9-21-24-14)11(16)8-12(10)19-5-2-1-4-18-6-3-17/h7-9,18-19H,1-6,17H2,(H,20,21,22)
InChIKeyFAYFJHDXLAIQMF-UHFFFAOYSA-N
MW435.39 g/mol
LogP3.30
Rot. Bonds11

About N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine

N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine (PubChem CID 170092607) has the molecular formula C14H20BrFN6S2 and a molecular weight of 435.39 g/mol. Its IUPAC name is N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine.

Molecular Properties

Compound NameN-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine
PubChem CID170092607
Molecular FormulaC14H20BrFN6S2
Molecular Weight435.39 g/mol
Exact Mass434.04
IUPAC NameN-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine
SMILESNCCNCCCCNc1cc(F)c(SNc2ncns2)cc1Br
InChIInChI=1S/C14H20BrFN6S2/c15-10-7-13(23-22-14-20-9-21-24-14)11(16)8-12(10)19-5-2-1-4-18-6-3-17/h7-9,18-19H,1-6,17H2,(H,20,21,22)
InChIKeyFAYFJHDXLAIQMF-UHFFFAOYSA-N
XLogP3.30
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine?
The IUPAC name of N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine (CID 170092607) is N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine.
What is the SMILES notation for N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine?
The canonical SMILES for N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine is NCCNCCCCNc1cc(F)c(SNc2ncns2)cc1Br.
What is the InChIKey of N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine?
The InChIKey is FAYFJHDXLAIQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN6S2/c15-10-7-13(23-22-14-20-9-21-24-14)11(16)8-12(10)19-5-2-1-4-18-6-3-17/h7-9,18-19H,1-6,17H2,(H,20,21,22).
What are the key properties of N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine?
N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine has a molecular weight of 435.39 g/mol, XLogP of 3.30, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N'-[2-bromo-5-fluoro-4-(1,2,4-thiadiazol-5-ylamino)sulfanylphenyl]butane-1,4-diamine is sourced from PubChem (CID 170092607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).