N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine

C17H25N3S — CID 105096903

IUPACN-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(C)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C17H25N3S/c1-7-18-14(13-9-11(2)8-12(3)10-13)15-16(17(4,5)6)19-20-21-15/h8-10,14,18H,7H2,1-6H3
InChIKeyPFCICYPLRSYBAD-UHFFFAOYSA-N
MW303.48 g/mol
LogP4.15
Rot. Bonds4

About N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine

N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine (PubChem CID 105096903) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
PubChem CID105096903
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine
SMILESCCNC(c1cc(C)cc(C)c1)c1snnc1C(C)(C)C
InChIInChI=1S/C17H25N3S/c1-7-18-14(13-9-11(2)8-12(3)10-13)15-16(17(4,5)6)19-20-21-15/h8-10,14,18H,7H2,1-6H3
InChIKeyPFCICYPLRSYBAD-UHFFFAOYSA-N
XLogP4.15
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-tert-butylthiadiazol-5-yl)-(3,5-difluorophenyl)methyl]ethanamine
CID 105142006
N-[(4-tert-butylthiadiazol-5-yl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 107130488
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 105142749
1-(4-tert-butylthiadiazol-5-yl)-N-methyl-1-(5-methyl-3-pyridinyl)methanamine
CID 105173976
N-[(4-tert-butylthiadiazol-5-yl)-pyrazin-2-ylmethyl]ethanamine
CID 105149972
N-[(5-bromo-2-fluorophenyl)-(4-tert-butylthiadiazol-5-yl)methyl]ethanamine
CID 105167359
N-[(4-tert-butylthiadiazol-5-yl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 105148326
N-[(4-tert-butylthiadiazol-5-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 105179246
N-[(3-methylphenyl)-(4-methylthiadiazol-5-yl)methyl]ethanamine
CID 105090650
N-[(4-tert-butylthiadiazol-5-yl)-(4-fluorophenyl)methyl]propan-1-amine
CID 105088130
[1-(4-tert-butylthiadiazol-5-yl)-2-(3,5-dimethylphenyl)ethyl]hydrazine
CID 105287290
N-[(3,5-dimethylphenyl)-(5-methyl-3-pyridinyl)methyl]ethanamine
CID 105023254

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine (CID 105096903) is N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine is CCNC(c1cc(C)cc(C)c1)c1snnc1C(C)(C)C.
What is the InChIKey of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine?
The InChIKey is PFCICYPLRSYBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-7-18-14(13-9-11(2)8-12(3)10-13)15-16(17(4,5)6)19-20-21-15/h8-10,14,18H,7H2,1-6H3.
What are the key properties of N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine?
N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine has a molecular weight of 303.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylthiadiazol-5-yl)-(3,5-dimethylphenyl)methyl]ethanamine is sourced from PubChem (CID 105096903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).