5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C12H16N4S2 — CID 63738712

IUPAC5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](N)c1ccc(Sc2nnc(N(C)C)s2)cc1
InChIInChI=1S/C12H16N4S2/c1-8(13)9-4-6-10(7-5-9)17-12-15-14-11(18-12)16(2)3/h4-8H,13H2,1-3H3/t8-/m0/s1
InChIKeyCYHMXCJWGKZVQX-QMMMGPOBSA-N
MW280.42 g/mol
LogP2.78
Rot. Bonds4

About 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 63738712) has the molecular formula C12H16N4S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID63738712
Molecular FormulaC12H16N4S2
Molecular Weight280.42 g/mol
Exact Mass280.08
IUPAC Name5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESC[C@H](N)c1ccc(Sc2nnc(N(C)C)s2)cc1
InChIInChI=1S/C12H16N4S2/c1-8(13)9-4-6-10(7-5-9)17-12-15-14-11(18-12)16(2)3/h4-8H,13H2,1-3H3/t8-/m0/s1
InChIKeyCYHMXCJWGKZVQX-QMMMGPOBSA-N
XLogP2.78
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 63738712) is 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is C[C@H](N)c1ccc(Sc2nnc(N(C)C)s2)cc1.
What is the InChIKey of 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is CYHMXCJWGKZVQX-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N4S2/c1-8(13)9-4-6-10(7-5-9)17-12-15-14-11(18-12)16(2)3/h4-8H,13H2,1-3H3/t8-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 280.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 63738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).