1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine

C12H14FN3S3 — CID 115382840

IUPAC1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
SMILESCSc1nnc(SC(c2cccc(F)c2)C(C)N)s1
InChIInChI=1S/C12H14FN3S3/c1-7(14)10(8-4-3-5-9(13)6-8)18-12-16-15-11(17-2)19-12/h3-7,10H,14H2,1-2H3
InChIKeyCJWGRGTUYULVKM-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.58
Rot. Bonds5

About 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine

1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine (PubChem CID 115382840) has the molecular formula C12H14FN3S3 and a molecular weight of 315.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
PubChem CID115382840
Molecular FormulaC12H14FN3S3
Molecular Weight315.46 g/mol
Exact Mass315.03
IUPAC Name1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine
SMILESCSc1nnc(SC(c2cccc(F)c2)C(C)N)s1
InChIInChI=1S/C12H14FN3S3/c1-7(14)10(8-4-3-5-9(13)6-8)18-12-16-15-11(17-2)19-12/h3-7,10H,14H2,1-2H3
InChIKeyCJWGRGTUYULVKM-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-bromophenyl)sulfanyl-1-(3-fluorophenyl)propan-2-amine
CID 55019396
3-[2-amino-1-(3-fluorophenyl)propyl]sulfanylpropane-1,2-diol
CID 79682385
1-(3-methylphenyl)-1-(1,3-thiazol-2-ylsulfanyl)propan-2-amine
CID 55020772
2-[1-(4-methylphenyl)ethylsulfanyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 54320433
ethyl 2-[2-amino-1-(3-fluorophenyl)propyl]sulfanylacetate
CID 55019544
2,5-bis(benzhydrylsulfanyl)-1,3,4-thiadiazole
CID 4020982
1-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 116932697
(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870
(2S)-N-(2,5-difluorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888578
1-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 62304287
2-amino-1-(3-fluorophenyl)-3-methylbutan-1-ol
CID 82282052
4-(3-fluorophenyl)pentan-2-amine
CID 64719405

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine (CID 115382840) is 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine is CSc1nnc(SC(c2cccc(F)c2)C(C)N)s1.
What is the InChIKey of 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine?
The InChIKey is CJWGRGTUYULVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S3/c1-7(14)10(8-4-3-5-9(13)6-8)18-12-16-15-11(17-2)19-12/h3-7,10H,14H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine?
1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine has a molecular weight of 315.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-2-amine is sourced from PubChem (CID 115382840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).