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

C14H19N3S — CID 113240474

IUPAC5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C14H19N3S/c1-9(2)12-5-7-13(8-6-12)10(3)15-14-17-16-11(4)18-14/h5-10H,1-4H3,(H,15,17)
InChIKeyVVGRJTBAEITDTC-UHFFFAOYSA-N
MW261.39 g/mol
LogP4.14
Rot. Bonds4

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

5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 113240474) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID113240474
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1nnc(NC(C)c2ccc(C(C)C)cc2)s1
InChIInChI=1S/C14H19N3S/c1-9(2)12-5-7-13(8-6-12)10(3)15-14-17-16-11(4)18-14/h5-10H,1-4H3,(H,15,17)
InChIKeyVVGRJTBAEITDTC-UHFFFAOYSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982704
N-[1-(3,5-difluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648217
[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]urea
CID 107648295
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982753
N-[1-(3-bromo-4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648355
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 848587
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 103688141
5-bromo-N-[1-(4-bromophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64625308
5-bromo-N-[1-(4-fluorophenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 64624917
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]acetamide
CID 65209214
N-[1-(5-ethylthiophen-2-yl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648403

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine (CID 113240474) is 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1nnc(NC(C)c2ccc(C(C)C)cc2)s1.
What is the InChIKey of 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VVGRJTBAEITDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-9(2)12-5-7-13(8-6-12)10(3)15-14-17-16-11(4)18-14/h5-10H,1-4H3,(H,15,17).
What are the key properties of 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine?
5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 261.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 113240474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).