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

C12H15N3S3 — CID 103959625

IUPAC(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1nnc(SC)s1
InChIInChI=1S/C12H15N3S3/c1-3-9(13)8-6-4-5-7-10(8)17-12-15-14-11(16-2)18-12/h4-7,9H,3,13H2,1-2H3/t9-/m0/s1
InChIKeyPLNOXWMMLNPHIF-VIFPVBQESA-N
MW297.47 g/mol
LogP3.82
Rot. Bonds5

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

(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine (PubChem CID 103959625) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
PubChem CID103959625
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC Name(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine
SMILESCC[C@H](N)c1ccccc1Sc1nnc(SC)s1
InChIInChI=1S/C12H15N3S3/c1-3-9(13)8-6-4-5-7-10(8)17-12-15-14-11(16-2)18-12/h4-7,9H,3,13H2,1-2H3/t9-/m0/s1
InChIKeyPLNOXWMMLNPHIF-VIFPVBQESA-N
XLogP3.82
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine?
The IUPAC name of (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine (CID 103959625) is (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine.
What is the SMILES notation for (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine?
The canonical SMILES for (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine is CC[C@H](N)c1ccccc1Sc1nnc(SC)s1.
What is the InChIKey of (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine?
The InChIKey is PLNOXWMMLNPHIF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15N3S3/c1-3-9(13)8-6-4-5-7-10(8)17-12-15-14-11(16-2)18-12/h4-7,9H,3,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine?
(1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]propan-1-amine is sourced from PubChem (CID 103959625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).