[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

C15H25N3OS2 — CID 8818790

IUPAC[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H25N3OS2/c1-4-18(5-2)14(20)21-12(3)13(19)17-15(11-16)9-7-6-8-10-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyULFYAXXUYZXKFT-LBPRGKRZSA-N
MW327.52 g/mol
LogP3.08
Rot. Bonds5

About [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate

[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (PubChem CID 8818790) has the molecular formula C15H25N3OS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
PubChem CID8818790
Molecular FormulaC15H25N3OS2
Molecular Weight327.52 g/mol
Exact Mass327.14
IUPAC Name[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H](C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C15H25N3OS2/c1-4-18(5-2)14(20)21-12(3)13(19)17-15(11-16)9-7-6-8-10-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyULFYAXXUYZXKFT-LBPRGKRZSA-N
XLogP3.08
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate (CID 8818790) is [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H](C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
The InChIKey is ULFYAXXUYZXKFT-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H25N3OS2/c1-4-18(5-2)14(20)21-12(3)13(19)17-15(11-16)9-7-6-8-10-15/h12H,4-10H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate?
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate has a molecular weight of 327.52 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8818790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).