5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

C14H19N3S2 — CID 93005579

IUPAC5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](Sc1nnc(N)s1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N3S2/c1-9(18-13-17-16-12(15)19-13)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1
InChIKeyDTJSYDUJVRBJHD-VIFPVBQESA-N
MW293.46 g/mol
LogP4.27
Rot. Bonds3

About 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 93005579) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID93005579
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](Sc1nnc(N)s1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19N3S2/c1-9(18-13-17-16-12(15)19-13)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1
InChIKeyDTJSYDUJVRBJHD-VIFPVBQESA-N
XLogP4.27
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-tert-butylphenyl)ethanone
CID 7760132
5-[1-(4-aminophenyl)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737460
2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 54320433
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 45134919
4-[1-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]aniline
CID 61261675
5-[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 9199584
2-(4-tert-butylphenyl)-3-methylbutan-2-amine
CID 62548190
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21232581
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanol
CID 47148704
propyl 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 19199985
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 7760114
ethane;5-propylsulfanyl-1,3,4-thiadiazol-2-amine
CID 142119097

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 93005579) is 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is C[C@H](Sc1nnc(N)s1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is DTJSYDUJVRBJHD-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19N3S2/c1-9(18-13-17-16-12(15)19-13)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H2,15,16)/t9-/m0/s1.
What are the key properties of 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 293.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(4-tert-butylphenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 93005579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).