N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

C13H18N4S — CID 65276079

IUPACN-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C13H18N4S/c1-8(2)12-16-13(18-17-12)15-9(3)10-4-6-11(14)7-5-10/h4-9H,14H2,1-3H3,(H,15,16,17)
InChIKeyVWFPHQQNMUYSPB-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.42
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine

N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 65276079) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID65276079
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCC(C)c1nsc(NC(C)c2ccc(N)cc2)n1
InChIInChI=1S/C13H18N4S/c1-8(2)12-16-13(18-17-12)15-9(3)10-4-6-11(14)7-5-10/h4-9H,14H2,1-3H3,(H,15,16,17)
InChIKeyVWFPHQQNMUYSPB-UHFFFAOYSA-N
XLogP3.42
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271415
N-[3-[1-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]ethyl]phenyl]acetamide
CID 65271751
3-(2-methoxyethyl)-N-[1-(4-propan-2-ylphenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 133369815
N-[(2S)-1-fluoropropan-2-yl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 130731275
methyl 2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65271392
3-tert-butyl-N-[1-(4-fluorophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65276781
N-(2-methylpentan-3-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65277218
N-(3-phenylbutyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65274259
(2S)-3-methyl-2-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 79246881
N-[1-(4-methoxyphenyl)ethyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305029
N-(4-methylsulfonylbutan-2-yl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133386781
N-pent-4-yn-2-yl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 115681108

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 65276079) is N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CC(C)c1nsc(NC(C)c2ccc(N)cc2)n1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is VWFPHQQNMUYSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-8(2)12-16-13(18-17-12)15-9(3)10-4-6-11(14)7-5-10/h4-9H,14H2,1-3H3,(H,15,16,17).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 262.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65276079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).