N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide

C9H14BrN3OS — CID 80662596

IUPACN-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide
SMILESCCCCN(CCBr)C(=O)c1csnn1
InChIInChI=1S/C9H14BrN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-15-12-11-8/h7H,2-6H2,1H3
InChIKeyRCOOBEIEJJWIJD-UHFFFAOYSA-N
MW292.20 g/mol
LogP2.18
Rot. Bonds6

About N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide

N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide (PubChem CID 80662596) has the molecular formula C9H14BrN3OS and a molecular weight of 292.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide
PubChem CID80662596
Molecular FormulaC9H14BrN3OS
Molecular Weight292.20 g/mol
Exact Mass291.00
IUPAC NameN-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide
SMILESCCCCN(CCBr)C(=O)c1csnn1
InChIInChI=1S/C9H14BrN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-15-12-11-8/h7H,2-6H2,1H3
InChIKeyRCOOBEIEJJWIJD-UHFFFAOYSA-N
XLogP2.18
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.20
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-butylthiadiazole-4-carboxamide
CID 42789403
N,N-diethylthiadiazole-4-carboxamide
CID 60757863
N,N-bis(2-hydroxyethyl)thiadiazole-4-carboxamide
CID 65216327
N-ethyl-N-(2-hydroxyethyl)thiadiazole-4-carboxamide
CID 61067354
N-(2-bromoethyl)-N-butylpyrimidine-5-carboxamide
CID 102922718
N-(3-amino-3-sulfanylidenepropyl)-N-ethylthiadiazole-4-carboxamide
CID 65216427
N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
CID 103405901
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
methyl 3-[2-methoxyethyl(thiadiazole-4-carbonyl)amino]propanoate
CID 78959965
N-(2-bromoethyl)-N-butyl-5-ethylthiophene-2-carboxamide
CID 80659849
N-(2-bromoethyl)-N-butylacetamide
CID 80659482
2-bromoethyl(butyl)carbamic acid
CID 87814426

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide (CID 80662596) is N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide is CCCCN(CCBr)C(=O)c1csnn1.
What is the InChIKey of N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide?
The InChIKey is RCOOBEIEJJWIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-15-12-11-8/h7H,2-6H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide?
N-(2-bromoethyl)-N-butylthiadiazole-4-carboxamide has a molecular weight of 292.20 g/mol, XLogP of 2.18, 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-butylthiadiazole-4-carboxamide is sourced from PubChem (CID 80662596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).