N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide

C10H14BrF2N3OS — CID 107491726

IUPACN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C10H14BrF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3
InChIKeyGYAVRCSCXVJVTK-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.76
Rot. Bonds6

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

N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 107491726) has the molecular formula C10H14BrF2N3OS and a molecular weight of 342.21 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID107491726
Molecular FormulaC10H14BrF2N3OS
Molecular Weight342.21 g/mol
Exact Mass341.00
IUPAC NameN-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCBr)CC(F)F
InChIInChI=1S/C10H14BrF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3
InChIKeyGYAVRCSCXVJVTK-UHFFFAOYSA-N
XLogP2.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.76
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,N,4-triethyl-1,2,3-thiadiazole-5-carboxamide
CID 51073256
4-ethyl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 51073960
(4-Ethylthiadiazol-5-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 45863284
(4-ethylthiadiazol-5-yl)-[(3S)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51929052
(4-ethylthiadiazol-5-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51929053
2-[(4-Propan-2-ylthiadiazole-5-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261719
N-(2,2-difluoro-3-hydroxypropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 106168184
N-(2,2-difluoroethyl)-4-ethyl-N-(2-hydroxyethyl)thiadiazole-5-carboxamide
CID 107483126
4-tert-butyl-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)thiadiazole-5-carboxamide
CID 107483246
N-(2-hydroxyethyl)-4-propan-2-yl-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483353
4-tert-butyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)thiadiazole-5-carboxamide
CID 107483446
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 107491120

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 107491726) is N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)N(CCBr)CC(F)F.
What is the InChIKey of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is GYAVRCSCXVJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF2N3OS/c1-6(2)8-9(18-15-14-8)10(17)16(4-3-11)5-7(12)13/h6-7H,3-5H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 342.21 g/mol, XLogP of 2.76, 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-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 107491726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).