6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine

C15H20BrN3OS — CID 66039208

IUPAC6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3OS/c16-12-6-8-13(9-7-12)21-11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2
InChIKeySKCTVYOOXCIDKI-UHFFFAOYSA-N
MW370.32 g/mol
LogP4.19
Rot. Bonds9

About 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine

6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine (PubChem CID 66039208) has the molecular formula C15H20BrN3OS and a molecular weight of 370.32 g/mol. Its IUPAC name is 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
PubChem CID66039208
Molecular FormulaC15H20BrN3OS
Molecular Weight370.32 g/mol
Exact Mass369.05
IUPAC Name6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
SMILESNCCCCCCc1nc(CSc2ccc(Br)cc2)no1
InChIInChI=1S/C15H20BrN3OS/c16-12-6-8-13(9-7-12)21-11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2
InChIKeySKCTVYOOXCIDKI-UHFFFAOYSA-N
XLogP4.19
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43329934
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66039933
4-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 66069584
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108
4-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104685902
N-[2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanamine
CID 66039692
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79192141
N-[[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]propan-2-amine
CID 66037079
5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063970
5-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 65129672
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The IUPAC name of 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine (CID 66039208) is 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine.
What is the SMILES notation for 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The canonical SMILES for 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine is NCCCCCCc1nc(CSc2ccc(Br)cc2)no1.
What is the InChIKey of 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
The InChIKey is SKCTVYOOXCIDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3OS/c16-12-6-8-13(9-7-12)21-11-14-18-15(20-19-14)5-3-1-2-4-10-17/h6-9H,1-5,10-11,17H2.
What are the key properties of 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine?
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine has a molecular weight of 370.32 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine is sourced from PubChem (CID 66039208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).