(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine

C12H13BrN2OS — CID 99833048

IUPAC(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine
SMILESBrc1ccc(CN[C@H](c2nccs2)C2CC2)o1
InChIInChI=1S/C12H13BrN2OS/c13-10-4-3-9(16-10)7-15-11(8-1-2-8)12-14-5-6-17-12/h3-6,8,11,15H,1-2,7H2/t11-/m0/s1
InChIKeyGYRPBINOUIZLPQ-NSHDSACASA-N
MW313.22 g/mol
LogP3.74
Rot. Bonds5

About (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine

(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine (PubChem CID 99833048) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine.

Molecular Properties

Compound Name(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine
PubChem CID99833048
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine
SMILESBrc1ccc(CN[C@H](c2nccs2)C2CC2)o1
InChIInChI=1S/C12H13BrN2OS/c13-10-4-3-9(16-10)7-15-11(8-1-2-8)12-14-5-6-17-12/h3-6,8,11,15H,1-2,7H2/t11-/m0/s1
InChIKeyGYRPBINOUIZLPQ-NSHDSACASA-N
XLogP3.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine?
The IUPAC name of (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine (CID 99833048) is (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine.
What is the SMILES notation for (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine?
The canonical SMILES for (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine is Brc1ccc(CN[C@H](c2nccs2)C2CC2)o1.
What is the InChIKey of (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine?
The InChIKey is GYRPBINOUIZLPQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H13BrN2OS/c13-10-4-3-9(16-10)7-15-11(8-1-2-8)12-14-5-6-17-12/h3-6,8,11,15H,1-2,7H2/t11-/m0/s1.
What are the key properties of (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine?
(1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine has a molecular weight of 313.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(5-bromofuran-2-yl)methyl]-1-cyclopropyl-1-(1,3-thiazol-2-yl)methanamine is sourced from PubChem (CID 99833048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).