4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine

C15H16BrN3S — CID 1104847

IUPAC4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIInChI=1S/C15H16BrN3S/c16-12-7-5-11(6-8-12)13-10-20-15(18-13)19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,18,19)
InChIKeyUZDNOSVJMUZODT-UHFFFAOYSA-N
MW350.29 g/mol
LogP4.96
Rot. Bonds2

About 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 1104847) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
PubChem CID1104847
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine
SMILESBrc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1
InChIInChI=1S/C15H16BrN3S/c16-12-7-5-11(6-8-12)13-10-20-15(18-13)19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,18,19)
InChIKeyUZDNOSVJMUZODT-UHFFFAOYSA-N
XLogP4.96
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine (CID 1104847) is 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine is Brc1ccc(-c2csc(NC3=NCCCCC3)n2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is UZDNOSVJMUZODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c16-12-7-5-11(6-8-12)13-10-20-15(18-13)19-14-4-2-1-3-9-17-14/h5-8,10H,1-4,9H2,(H,17,18,19).
What are the key properties of 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine?
4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 350.29 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 1104847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).