[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide

C12H20N3OS- — CID 86759485

IUPAC[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide
SMILESCSCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1[NH-]
InChIInChI=1S/C12H20N3OS/c1-17-7-6-9(8-13)15-12(16)10-4-2-3-5-11(10)14/h9-11,14H,2-7H2,1H3,(H,15,16)/q-1/t9-,10+,11-/m0/s1
InChIKeyZVOJSPHKGWSIJK-AXFHLTTASA-N
MW254.38 g/mol
LogP2.36
Rot. Bonds5

About [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide

[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide (PubChem CID 86759485) has the molecular formula C12H20N3OS- and a molecular weight of 254.38 g/mol. Its IUPAC name is [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide.

Molecular Properties

Compound Name[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide
PubChem CID86759485
Molecular FormulaC12H20N3OS-
Molecular Weight254.38 g/mol
Exact Mass254.13
IUPAC Name[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide
SMILESCSCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1[NH-]
InChIInChI=1S/C12H20N3OS/c1-17-7-6-9(8-13)15-12(16)10-4-2-3-5-11(10)14/h9-11,14H,2-7H2,1H3,(H,15,16)/q-1/t9-,10+,11-/m0/s1
InChIKeyZVOJSPHKGWSIJK-AXFHLTTASA-N
XLogP2.36
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide?
The IUPAC name of [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide (CID 86759485) is [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide.
What is the SMILES notation for [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide?
The canonical SMILES for [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide is CSCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1[NH-].
What is the InChIKey of [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide?
The InChIKey is ZVOJSPHKGWSIJK-AXFHLTTASA-N. The full InChI is InChI=1S/C12H20N3OS/c1-17-7-6-9(8-13)15-12(16)10-4-2-3-5-11(10)14/h9-11,14H,2-7H2,1H3,(H,15,16)/q-1/t9-,10+,11-/m0/s1.
What are the key properties of [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide?
[(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide has a molecular weight of 254.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[(1S)-1-cyano-3-methylsulfanylpropyl]carbamoyl]cyclohexyl]azanide is sourced from PubChem (CID 86759485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).