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

C15H22N4S — CID 65276181

IUPACN-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCN(Cc1cccc(N)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H22N4S/c1-5-19(10-11-7-6-8-12(16)9-11)14-17-13(18-20-14)15(2,3)4/h6-9H,5,10,16H2,1-4H3
InChIKeyKPVVXBUGXLFABA-UHFFFAOYSA-N
MW290.44 g/mol
LogP3.44
Rot. Bonds4

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

N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine (PubChem CID 65276181) has the molecular formula C15H22N4S and a molecular weight of 290.44 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine
PubChem CID65276181
Molecular FormulaC15H22N4S
Molecular Weight290.44 g/mol
Exact Mass290.16
IUPAC NameN-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine
SMILESCCN(Cc1cccc(N)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H22N4S/c1-5-19(10-11-7-6-8-12(16)9-11)14-17-13(18-20-14)15(2,3)4/h6-9H,5,10,16H2,1-4H3
InChIKeyKPVVXBUGXLFABA-UHFFFAOYSA-N
XLogP3.44
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-aminophenyl)methyl]-N-ethyl-3-methyl-1,2,4-thiadiazol-5-amine
CID 65273266
N-[(3-aminophenyl)methyl]-6-ethoxy-N-ethylpyridin-2-amine
CID 63591322
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
N-[(3-aminophenyl)methyl]-N-ethylpyrazolo[1,5-a]pyrimidin-5-amine
CID 115372842
4-N-[(3-aminophenyl)methyl]-4-N-ethyl-2-N,2-N-dimethylpyrimidine-2,4-diamine
CID 64828920
N-[(3-aminophenyl)methyl]-4,5-dimethyl-N-propyl-1,3-thiazol-2-amine
CID 65169131
2-[(3-aminophenyl)methyl-ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552824
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459084
N-[(3-aminophenyl)methyl]-N-propyl-1,3-benzothiazol-2-amine
CID 60877209
N-[(3-aminophenyl)methyl]-N-ethyl-3,5-difluoropyridin-2-amine
CID 112676261
4-[(3-aminophenyl)methyl-ethylamino]-1H-pyrimidin-6-one
CID 136979201
N-[(3-aminophenyl)methyl]-5-bromo-N-ethyl-3-methylpyridin-2-amine
CID 79718732

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine (CID 65276181) is N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine is CCN(Cc1cccc(N)c1)c1nc(C(C)(C)C)ns1.
What is the InChIKey of N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KPVVXBUGXLFABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S/c1-5-19(10-11-7-6-8-12(16)9-11)14-17-13(18-20-14)15(2,3)4/h6-9H,5,10,16H2,1-4H3.
What are the key properties of N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine?
N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 290.44 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 65276181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).