N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide

C14H22BrN3OS — CID 80658825

IUPACN-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C14H22BrN3OS/c1-10(2)12-13(20-17-16-12)14(19)18(9-8-15)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyRVQTVPAEEOWLIT-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.83
Rot. Bonds5

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

N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 80658825) has the molecular formula C14H22BrN3OS and a molecular weight of 360.32 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID80658825
Molecular FormulaC14H22BrN3OS
Molecular Weight360.32 g/mol
Exact Mass359.07
IUPAC NameN-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)N(CCBr)C1CCCCC1
InChIInChI=1S/C14H22BrN3OS/c1-10(2)12-13(20-17-16-12)14(19)18(9-8-15)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyRVQTVPAEEOWLIT-UHFFFAOYSA-N
XLogP3.83
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.83
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-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide (CID 80658825) is N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)N(CCBr)C1CCCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is RVQTVPAEEOWLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS/c1-10(2)12-13(20-17-16-12)14(19)18(9-8-15)11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide?
N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 360.32 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclohexyl-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 80658825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).