N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide

C8H12BrN3OS — CID 80665878

IUPACN-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1cnns1
InChIInChI=1S/C8H12BrN3OS/c1-6(2)12(4-3-9)8(13)7-5-10-11-14-7/h5-6H,3-4H2,1-2H3
InChIKeyCABGAWDPSXRYHC-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.78
Rot. Bonds4

About N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide

N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 80665878) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide
PubChem CID80665878
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC NameN-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)N(CCBr)C(=O)c1cnns1
InChIInChI=1S/C8H12BrN3OS/c1-6(2)12(4-3-9)8(13)7-5-10-11-14-7/h5-6H,3-4H2,1-2H3
InChIKeyCABGAWDPSXRYHC-UHFFFAOYSA-N
XLogP1.78
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
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-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide (CID 80665878) is N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide is CC(C)N(CCBr)C(=O)c1cnns1.
What is the InChIKey of N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is CABGAWDPSXRYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-6(2)12(4-3-9)8(13)7-5-10-11-14-7/h5-6H,3-4H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide?
N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 278.18 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 80665878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).