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

C15H21N3OS2 — CID 133494230

IUPAC3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(Cc1ccc(S(C)=O)cc1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H21N3OS2/c1-15(2,3)13-16-14(20-17-13)18(4)10-11-6-8-12(9-7-11)21(5)19/h6-9H,10H2,1-5H3
InChIKeyYEAPUIUFCWLJLL-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.21
Rot. Bonds4

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

3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133494230) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133494230
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(Cc1ccc(S(C)=O)cc1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C15H21N3OS2/c1-15(2,3)13-16-14(20-17-13)18(4)10-11-6-8-12(9-7-11)21(5)19/h6-9H,10H2,1-5H3
InChIKeyYEAPUIUFCWLJLL-UHFFFAOYSA-N
XLogP3.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-3-tert-butyl-N-methyl-1,2,4-thiadiazol-5-amine
CID 65270082
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]acetic acid
CID 65272817
N-methyl-N-[(4-methylsulfinylphenyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 71977898
5-chloro-N-methyl-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]pyridin-2-amine
CID 96998475
[4-[[methyl-[(4-methylsulfinylphenyl)methyl]amino]methyl]phenyl]methanol
CID 110009214
3-tert-butyl-N-methyl-N-(piperidin-2-ylmethyl)-1,2,4-thiadiazol-5-amine
CID 106642183
4-[methyl-[(4-methylsulfinylphenyl)methyl]amino]butan-1-ol
CID 111799482
N-[(3-aminophenyl)methyl]-3-tert-butyl-N-ethyl-1,2,4-thiadiazol-5-amine
CID 65276181
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-methylamino]-1-morpholin-4-ylethanone
CID 86801612
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
3-[methyl-[[4-[(S)-methylsulfinyl]phenyl]methyl]amino]-4-(trifluoromethyl)benzonitrile
CID 99621449
methyl 2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 65274645

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine (CID 133494230) is 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine is CN(Cc1ccc(S(C)=O)cc1)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is YEAPUIUFCWLJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-15(2,3)13-16-14(20-17-13)18(4)10-11-6-8-12(9-7-11)21(5)19/h6-9H,10H2,1-5H3.
What are the key properties of 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 323.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methyl-N-[(4-methylsulfinylphenyl)methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133494230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).