N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine

C15H21N3OS — CID 13272890

IUPACN-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CCCCOc2ccccc2C)s1
InChIInChI=1S/C15H21N3OS/c1-3-16-15-18-17-14(20-15)10-6-7-11-19-13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18)
InChIKeyOYGSOPGLJKDYHD-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.68
Rot. Bonds8

About N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine

N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine (PubChem CID 13272890) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine
PubChem CID13272890
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(CCCCOc2ccccc2C)s1
InChIInChI=1S/C15H21N3OS/c1-3-16-15-18-17-14(20-15)10-6-7-11-19-13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18)
InChIKeyOYGSOPGLJKDYHD-UHFFFAOYSA-N
XLogP3.68
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-methyl-2-pentoxybenzene
CID 143283195
[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methoxy]phenyl]methanol
CID 80613528
5-[(4-tert-butyl-2-methylphenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80601503
1-methyl-2-pentadecoxybenzene
CID 154641785
N-ethyl-5-(2-methylphenoxy)pentan-1-amine
CID 62452397
2-amino-N-[5-[3-(2-ethoxyphenoxy)propyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 39177017
N-ethyl-5-(phenylmethoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608751
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 19178772
N,N-diethyl-5-(2-methylphenoxy)pentan-1-amine
CID 2058755
N-ethyl-5-(octoxymethyl)-1,3,4-thiadiazol-2-amine
CID 80608322
2-ethoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096107
4-(2-methylphenoxy)butane-1-thiol
CID 2063623

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine (CID 13272890) is N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine is CCNc1nnc(CCCCOc2ccccc2C)s1.
What is the InChIKey of N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is OYGSOPGLJKDYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-3-16-15-18-17-14(20-15)10-6-7-11-19-13-9-5-4-8-12(13)2/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,16,18).
What are the key properties of N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine?
N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 291.42 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[4-(2-methylphenoxy)butyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 13272890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).