1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine

C12H14FN3S2 — CID 63820349

IUPAC1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nnc(Sc2ccc(CC(C)N)cc2F)s1
InChIInChI=1S/C12H14FN3S2/c1-7(14)5-9-3-4-11(10(13)6-9)18-12-16-15-8(2)17-12/h3-4,6-7H,5,14H2,1-2H3
InChIKeyJCWVHMDBIHGCNC-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.03
Rot. Bonds4

About 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine

1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine (PubChem CID 63820349) has the molecular formula C12H14FN3S2 and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine
PubChem CID63820349
Molecular FormulaC12H14FN3S2
Molecular Weight283.40 g/mol
Exact Mass283.06
IUPAC Name1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine
SMILESCc1nnc(Sc2ccc(CC(C)N)cc2F)s1
InChIInChI=1S/C12H14FN3S2/c1-7(14)5-9-3-4-11(10(13)6-9)18-12-16-15-8(2)17-12/h3-4,6-7H,5,14H2,1-2H3
InChIKeyJCWVHMDBIHGCNC-UHFFFAOYSA-N
XLogP3.03
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 63818475
N-[[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]cyclopropanamine
CID 63809633
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]butan-2-amine
CID 81159584
1-(3-fluoro-4-thiophen-2-ylsulfanylphenyl)propan-2-amine
CID 63836234
2-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 81159748
[3,5-difluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 63807700
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60710607
2-[5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 114057623
1-(3-fluoro-4-pyrazin-2-ylsulfanylphenyl)propan-2-amine
CID 63818342
2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 63818453
1-[4-(3-chlorophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63817979
1-[4-(3-bromophenyl)sulfanyl-3-fluorophenyl]propan-2-amine
CID 63818502

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine?
The IUPAC name of 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine (CID 63820349) is 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine is Cc1nnc(Sc2ccc(CC(C)N)cc2F)s1.
What is the InChIKey of 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine?
The InChIKey is JCWVHMDBIHGCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S2/c1-7(14)5-9-3-4-11(10(13)6-9)18-12-16-15-8(2)17-12/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine?
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine has a molecular weight of 283.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-2-amine is sourced from PubChem (CID 63820349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).