N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine

C15H19BrN2S2 — CID 63531992

About N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine (PubChem CID 63531992) has the molecular formula C15H19BrN2S2 and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
• PubChem CID: 63531992
• Molecular Formula: C15H19BrN2S2
• Molecular Weight: 371.37 g/mol
• Exact Mass: 370.02
• IUPAC Name: N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
• SMILES: CCCNC(C)c1ccc(Sc2nc(C)cs2)c(Br)c1
• InChI: InChI=1S/C15H19BrN2S2/c1-4-7-17-11(3)12-5-6-14(13(16)8-12)20-15-18-10(2)9-19-15/h5-6,8-9,11,17H,4,7H2,1-3H3
• InChIKey: NLXNHHBGZJFJBF-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.37
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine?

The IUPAC name of N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine (CID 63531992) is N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine.

What is the SMILES notation for N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine?

The canonical SMILES for N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2nc(C)cs2)c(Br)c1.

What is the InChIKey of N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine?

The InChIKey is NLXNHHBGZJFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S2/c1-4-7-17-11(3)12-5-6-14(13(16)8-12)20-15-18-10(2)9-19-15/h5-6,8-9,11,17H,4,7H2,1-3H3.

What are the key properties of N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine?

N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine has a molecular weight of 371.37 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-bromo-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63531992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).