N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C13H21N3OS — CID 80623739

IUPACN-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCC2CC=CCC2C)s1
InChIInChI=1S/C13H21N3OS/c1-3-14-8-12-15-16-13(18-12)17-9-11-7-5-4-6-10(11)2/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyBNUCZWOQZHFHKZ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.63
Rot. Bonds6

About N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80623739) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80623739
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC NameN-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(OCC2CC=CCC2C)s1
InChIInChI=1S/C13H21N3OS/c1-3-14-8-12-15-16-13(18-12)17-9-11-7-5-4-6-10(11)2/h4-5,10-11,14H,3,6-9H2,1-2H3
InChIKeyBNUCZWOQZHFHKZ-UHFFFAOYSA-N
XLogP2.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80623739) is N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(OCC2CC=CCC2C)s1.
What is the InChIKey of N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is BNUCZWOQZHFHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-14-8-12-15-16-13(18-12)17-9-11-7-5-4-6-10(11)2/h4-5,10-11,14H,3,6-9H2,1-2H3.
What are the key properties of N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 267.40 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(6-methylcyclohex-3-en-1-yl)methoxy]-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80623739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).