N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine

C16H23N3S2 — CID 64648695

IUPACN-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(Sc1nnc(C)s1)C(C)C
InChIInChI=1S/C16H23N3S2/c1-5-17-14(13-9-7-6-8-10-13)15(11(2)3)21-16-19-18-12(4)20-16/h6-11,14-15,17H,5H2,1-4H3
InChIKeyCMSFOKOUXGZLKD-UHFFFAOYSA-N
MW321.52 g/mol
LogP4.31
Rot. Bonds7

About N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine

N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine (PubChem CID 64648695) has the molecular formula C16H23N3S2 and a molecular weight of 321.52 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
PubChem CID64648695
Molecular FormulaC16H23N3S2
Molecular Weight321.52 g/mol
Exact Mass321.13
IUPAC NameN-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(Sc1nnc(C)s1)C(C)C
InChIInChI=1S/C16H23N3S2/c1-5-17-14(13-9-7-6-8-10-13)15(11(2)3)21-16-19-18-12(4)20-16/h6-11,14-15,17H,5H2,1-4H3
InChIKeyCMSFOKOUXGZLKD-UHFFFAOYSA-N
XLogP4.31
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.52
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenyl-N-propylpropan-1-amine
CID 64650635
N-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 64650265
N-ethyl-2-(1H-imidazol-2-ylsulfanyl)-3-methyl-1-phenylbutan-1-amine
CID 107784066
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethyl]propan-1-amine
CID 64650429
ethyl 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-phenylacetate
CID 103599961
N-ethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-phenylpropan-1-amine
CID 64649007
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanamine
CID 63772082
N-methyl-1-(4-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 64650448
N-ethyl-2-ethylsulfanyl-1-phenylpropan-1-amine
CID 64612976
N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine
CID 107762768
N-ethyl-1-phenyl-2-pyrimidin-2-ylsulfanylpropan-1-amine
CID 64648445
1-(ethylamino)-1-phenylpropan-2-ol
CID 140512307

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine?
The IUPAC name of N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine (CID 64648695) is N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(Sc1nnc(C)s1)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine?
The InChIKey is CMSFOKOUXGZLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S2/c1-5-17-14(13-9-7-6-8-10-13)15(11(2)3)21-16-19-18-12(4)20-16/h6-11,14-15,17H,5H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine?
N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine has a molecular weight of 321.52 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 64648695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).