N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide

C12H20BrN3OS — CID 114315365

IUPACN-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(CC)(CC)CBr
InChIInChI=1S/C12H20BrN3OS/c1-4-7-9-10(18-16-15-9)11(17)14-12(5-2,6-3)8-13/h4-8H2,1-3H3,(H,14,17)
InChIKeyQKIUCJWCHAUOAE-UHFFFAOYSA-N
MW334.28 g/mol
LogP3.17
Rot. Bonds7

About N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide

N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide (PubChem CID 114315365) has the molecular formula C12H20BrN3OS and a molecular weight of 334.28 g/mol. Its IUPAC name is N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
PubChem CID114315365
Molecular FormulaC12H20BrN3OS
Molecular Weight334.28 g/mol
Exact Mass333.05
IUPAC NameN-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NC(CC)(CC)CBr
InChIInChI=1S/C12H20BrN3OS/c1-4-7-9-10(18-16-15-9)11(17)14-12(5-2,6-3)8-13/h4-8H2,1-3H3,(H,14,17)
InChIKeyQKIUCJWCHAUOAE-UHFFFAOYSA-N
XLogP3.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide (CID 114315365) is N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NC(CC)(CC)CBr.
What is the InChIKey of N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
The InChIKey is QKIUCJWCHAUOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3OS/c1-4-7-9-10(18-16-15-9)11(17)14-12(5-2,6-3)8-13/h4-8H2,1-3H3,(H,14,17).
What are the key properties of N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide?
N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide has a molecular weight of 334.28 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)pentan-3-yl]-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 114315365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).