5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine

C11H20BrN3S — CID 107817577

IUPAC5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCCCCCNc1nnc(Br)s1
InChIInChI=1S/C11H20BrN3S/c1-9(2)7-5-3-4-6-8-13-11-15-14-10(12)16-11/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyPYYIAPFHBJJAHL-UHFFFAOYSA-N
MW306.27 g/mol
LogP4.32
Rot. Bonds8

About 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine

5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine (PubChem CID 107817577) has the molecular formula C11H20BrN3S and a molecular weight of 306.27 g/mol. Its IUPAC name is 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine
PubChem CID107817577
Molecular FormulaC11H20BrN3S
Molecular Weight306.27 g/mol
Exact Mass305.06
IUPAC Name5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine
SMILESCC(C)CCCCCCNc1nnc(Br)s1
InChIInChI=1S/C11H20BrN3S/c1-9(2)7-5-3-4-6-8-13-11-15-14-10(12)16-11/h9H,3-8H2,1-2H3,(H,13,15)
InChIKeyPYYIAPFHBJJAHL-UHFFFAOYSA-N
XLogP4.32
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(4-methylpentyl)-1,3,4-thiadiazol-2-amine
CID 64623077
4-chloro-N-(7-methyloctyl)-1,3-thiazol-2-amine
CID 107816095
3-methyl-N-(7-methyloctyl)-1,2,4-thiadiazol-5-amine
CID 107816082
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
N-(5-methylhexyl)-1,3-thiazol-2-amine
CID 115326150
N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616901
2-N-(5-bromo-1,3,4-thiadiazol-2-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 64623280
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
methyl 4-chloro-2-(7-methyloctylamino)-1,3-thiazole-5-carboxylate
CID 107817531
5-bromo-N-(3-phenoxypropyl)-1,3,4-thiadiazol-2-amine
CID 64622861
5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
CID 64623041
5-bromo-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-amine
CID 130763162

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine (CID 107817577) is 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine is CC(C)CCCCCCNc1nnc(Br)s1.
What is the InChIKey of 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is PYYIAPFHBJJAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrN3S/c1-9(2)7-5-3-4-6-8-13-11-15-14-10(12)16-11/h9H,3-8H2,1-2H3,(H,13,15).
What are the key properties of 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine?
5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 306.27 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(7-methyloctyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 107817577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).