N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine

C14H20FN3S — CID 79143470

IUPACN',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C14H20FN3S/c1-3-18(4-2)9-5-8-16-14-17-12-7-6-11(15)10-13(12)19-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyYHHNXGOQTPXSMG-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.58
Rot. Bonds7

About N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine

N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine (PubChem CID 79143470) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
PubChem CID79143470
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC NameN',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
SMILESCCN(CC)CCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C14H20FN3S/c1-3-18(4-2)9-5-8-16-14-17-12-7-6-11(15)10-13(12)19-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyYHHNXGOQTPXSMG-UHFFFAOYSA-N
XLogP3.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine (CID 79143470) is N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine is CCN(CC)CCCNc1nc2ccc(F)cc2s1.
What is the InChIKey of N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine?
The InChIKey is YHHNXGOQTPXSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-3-18(4-2)9-5-8-16-14-17-12-7-6-11(15)10-13(12)19-14/h6-7,10H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine?
N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine has a molecular weight of 281.40 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine is sourced from PubChem (CID 79143470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).