N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide

C9H12BrF2N3OS — CID 107491727

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C9H12BrF2N3OS/c1-2-6-8(17-14-13-6)9(16)15(4-3-10)5-7(11)12/h7H,2-5H2,1H3
InChIKeyBXPUGQMGSXZFLF-UHFFFAOYSA-N
MW328.18 g/mol
LogP2.20
Rot. Bonds6

About N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide (PubChem CID 107491727) has the molecular formula C9H12BrF2N3OS and a molecular weight of 328.18 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
PubChem CID107491727
Molecular FormulaC9H12BrF2N3OS
Molecular Weight328.18 g/mol
Exact Mass326.99
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C9H12BrF2N3OS/c1-2-6-8(17-14-13-6)9(16)15(4-3-10)5-7(11)12/h7H,2-5H2,1H3
InChIKeyBXPUGQMGSXZFLF-UHFFFAOYSA-N
XLogP2.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.20
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-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide (CID 107491727) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide?
The InChIKey is BXPUGQMGSXZFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF2N3OS/c1-2-6-8(17-14-13-6)9(16)15(4-3-10)5-7(11)12/h7H,2-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide has a molecular weight of 328.18 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 107491727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).