N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

C14H15Br2N3S — CID 114376162

IUPACN-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESBrc1ccc(Br)c(-c2nnc(CCCNC3CC3)s2)c1
InChIInChI=1S/C14H15Br2N3S/c15-9-3-6-12(16)11(8-9)14-19-18-13(20-14)2-1-7-17-10-4-5-10/h3,6,8,10,17H,1-2,4-5,7H2
InChIKeyYMCUJIHAESWCMN-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.41
Rot. Bonds6

About N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine

N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (PubChem CID 114376162) has the molecular formula C14H15Br2N3S and a molecular weight of 417.17 g/mol. Its IUPAC name is N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
PubChem CID114376162
Molecular FormulaC14H15Br2N3S
Molecular Weight417.17 g/mol
Exact Mass414.94
IUPAC NameN-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine
SMILESBrc1ccc(Br)c(-c2nnc(CCCNC3CC3)s2)c1
InChIInChI=1S/C14H15Br2N3S/c15-9-3-6-12(16)11(8-9)14-19-18-13(20-14)2-1-7-17-10-4-5-10/h3,6,8,10,17H,1-2,4-5,7H2
InChIKeyYMCUJIHAESWCMN-UHFFFAOYSA-N
XLogP4.41
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The IUPAC name of N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine (CID 114376162) is N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine.
What is the SMILES notation for N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The canonical SMILES for N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is Brc1ccc(Br)c(-c2nnc(CCCNC3CC3)s2)c1.
What is the InChIKey of N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
The InChIKey is YMCUJIHAESWCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2N3S/c15-9-3-6-12(16)11(8-9)14-19-18-13(20-14)2-1-7-17-10-4-5-10/h3,6,8,10,17H,1-2,4-5,7H2.
What are the key properties of N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine?
N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine has a molecular weight of 417.17 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,5-dibromophenyl)-1,3,4-thiadiazol-2-yl]propyl]cyclopropanamine is sourced from PubChem (CID 114376162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).