N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide

C12H18BrN3OS — CID 80672915

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C12H18BrN3OS/c1-3-4-10-11(18-15-14-10)12(17)16(2)7-8-5-9(13)6-8/h8-9H,3-7H2,1-2H3
InChIKeyNDDRIFNLTRZPOG-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.74
Rot. Bonds5

About N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide

N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide (PubChem CID 80672915) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
PubChem CID80672915
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)N(C)CC1CC(Br)C1
InChIInChI=1S/C12H18BrN3OS/c1-3-4-10-11(18-15-14-10)12(17)16(2)7-8-5-9(13)6-8/h8-9H,3-7H2,1-2H3
InChIKeyNDDRIFNLTRZPOG-UHFFFAOYSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.74
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-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide (CID 80672915) is N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)N(C)CC1CC(Br)C1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
The InChIKey is NDDRIFNLTRZPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-3-4-10-11(18-15-14-10)12(17)16(2)7-8-5-9(13)6-8/h8-9H,3-7H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide?
N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide has a molecular weight of 332.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 80672915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).