N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide

C10H16BrN3OS — CID 114312667

IUPACN-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(C)Br
InChIInChI=1S/C10H16BrN3OS/c1-3-4-8-9(16-14-13-8)10(15)12-6-5-7(2)11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyLDGQEJGDSWZFGK-UHFFFAOYSA-N
MW306.23 g/mol
LogP2.39
Rot. Bonds6

About N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide

N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide (PubChem CID 114312667) has the molecular formula C10H16BrN3OS and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide
PubChem CID114312667
Molecular FormulaC10H16BrN3OS
Molecular Weight306.23 g/mol
Exact Mass305.02
IUPAC NameN-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide
SMILESCCCc1nnsc1C(=O)NCCC(C)Br
InChIInChI=1S/C10H16BrN3OS/c1-3-4-8-9(16-14-13-8)10(15)12-6-5-7(2)11/h7H,3-6H2,1-2H3,(H,12,15)
InChIKeyLDGQEJGDSWZFGK-UHFFFAOYSA-N
XLogP2.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromopropyl)-4-propylthiadiazole-5-carboxamide
CID 114308874
N-(3-bromo-4-methoxybutyl)-4-propylthiadiazole-5-carboxamide
CID 106244987
N-(3-bromobutyl)-4-methylthiadiazole-5-carboxamide
CID 114312469
N-(6-hydroxyhexyl)-4-propylthiadiazole-5-carboxamide
CID 107843629
5-[(4-propylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65205051
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-4-propylthiadiazole-5-carboxamide
CID 65205425
N-(2,2-dimethoxyethyl)-4-propylthiadiazole-5-carboxamide
CID 65204874
N-[2-(2-chloroethoxy)ethyl]-4-propylthiadiazole-5-carboxamide
CID 114297929
N-[3-(cyclopropylamino)propyl]-4-propylthiadiazole-5-carboxamide
CID 65210069
4-ethyl-N-[2-(2-methylpropanoylamino)ethyl]thiadiazole-5-carboxamide
CID 24515338
N-(5-chloropentan-2-yl)-4-propylthiadiazole-5-carboxamide
CID 114305945
5-[(4-ethylthiadiazole-5-carbonyl)amino]-2-methylpentanoic acid
CID 113440692

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide (CID 114312667) is N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide is CCCc1nnsc1C(=O)NCCC(C)Br.
What is the InChIKey of N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide?
The InChIKey is LDGQEJGDSWZFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3OS/c1-3-4-8-9(16-14-13-8)10(15)12-6-5-7(2)11/h7H,3-6H2,1-2H3,(H,12,15).
What are the key properties of N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide?
N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide has a molecular weight of 306.23 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-4-propylthiadiazole-5-carboxamide is sourced from PubChem (CID 114312667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).