(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

C12H19N3OS2 — CID 30931935

IUPAC(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCC(C)CNc1nnc(S[C@H]2CCCCC2=O)s1
InChIInChI=1S/C12H19N3OS2/c1-8(2)7-13-11-14-15-12(18-11)17-10-6-4-3-5-9(10)16/h8,10H,3-7H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyMNDGBBILSFKWRF-JTQLQIEISA-N
MW285.44 g/mol
LogP3.21
Rot. Bonds5

About (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one

(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (PubChem CID 30931935) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
PubChem CID30931935
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one
SMILESCC(C)CNc1nnc(S[C@H]2CCCCC2=O)s1
InChIInChI=1S/C12H19N3OS2/c1-8(2)7-13-11-14-15-12(18-11)17-10-6-4-3-5-9(10)16/h8,10H,3-7H2,1-2H3,(H,13,14)/t10-/m0/s1
InChIKeyMNDGBBILSFKWRF-JTQLQIEISA-N
XLogP3.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The IUPAC name of (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one (CID 30931935) is (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is CC(C)CNc1nnc(S[C@H]2CCCCC2=O)s1.
What is the InChIKey of (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
The InChIKey is MNDGBBILSFKWRF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-8(2)7-13-11-14-15-12(18-11)17-10-6-4-3-5-9(10)16/h8,10H,3-7H2,1-2H3,(H,13,14)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one?
(2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one has a molecular weight of 285.44 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]cyclohexan-1-one is sourced from PubChem (CID 30931935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).