N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine

C15H19BrN2S2 — CID 115380876

IUPACN-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1nc2c(s1)CCCC2)c1sccc1Br
InChIInChI=1S/C15H19BrN2S2/c1-2-8-17-13(14-10(16)7-9-19-14)15-18-11-5-3-4-6-12(11)20-15/h7,9,13,17H,2-6,8H2,1H3
InChIKeyAKCXKMAJEGMWFV-UHFFFAOYSA-N
MW371.37 g/mol
LogP4.93
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine

N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine (PubChem CID 115380876) has the molecular formula C15H19BrN2S2 and a molecular weight of 371.37 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine
PubChem CID115380876
Molecular FormulaC15H19BrN2S2
Molecular Weight371.37 g/mol
Exact Mass370.02
IUPAC NameN-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1nc2c(s1)CCCC2)c1sccc1Br
InChIInChI=1S/C15H19BrN2S2/c1-2-8-17-13(14-10(16)7-9-19-14)15-18-11-5-3-4-6-12(11)20-15/h7,9,13,17H,2-6,8H2,1H3
InChIKeyAKCXKMAJEGMWFV-UHFFFAOYSA-N
XLogP4.93
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine (CID 115380876) is N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine is CCCNC(c1nc2c(s1)CCCC2)c1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
The InChIKey is AKCXKMAJEGMWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S2/c1-2-8-17-13(14-10(16)7-9-19-14)15-18-11-5-3-4-6-12(11)20-15/h7,9,13,17H,2-6,8H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine?
N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine has a molecular weight of 371.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115380876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).