[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C13H21N3OS2 — CID 7606007

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H21N3OS2/c1-10(2)13(3,9-14)15-11(17)8-19-12(18)16-6-4-5-7-16/h10H,4-8H2,1-3H3,(H,15,17)/t13-/m1/s1
InChIKeyKGQYBZMBQFTSSN-CYBMUJFWSA-N
MW299.47 g/mol
LogP2.15
Rot. Bonds4

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 7606007) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID7606007
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCC(C)[C@@](C)(C#N)NC(=O)CSC(=S)N1CCCC1
InChIInChI=1S/C13H21N3OS2/c1-10(2)13(3,9-14)15-11(17)8-19-12(18)16-6-4-5-7-16/h10H,4-8H2,1-3H3,(H,15,17)/t13-/m1/s1
InChIKeyKGQYBZMBQFTSSN-CYBMUJFWSA-N
XLogP2.15
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 95900073
N-(2-cyano-3-methylbutan-2-yl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]acetamide
CID 51287537
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 51227036
2-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091358
2-(2-amino-2-methylpropyl)sulfanyl-N-(2-cyano-3-methylbutan-2-yl)acetamide
CID 66228331
(2-hydrazinyl-2-oxoethyl) pyrrolidine-1-carbodithioate
CID 853106
N-(2-cyano-3-methylbutan-2-yl)-2-(4-hydroxy-4-methylazepan-1-yl)acetamide
CID 107407960
tert-butyl 2-(azepane-1-carbothioylsulfanyl)acetate
CID 71677639
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772069
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772067
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
2-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 95324163

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 7606007) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is CC(C)[C@@](C)(C#N)NC(=O)CSC(=S)N1CCCC1.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is KGQYBZMBQFTSSN-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-10(2)13(3,9-14)15-11(17)8-19-12(18)16-6-4-5-7-16/h10H,4-8H2,1-3H3,(H,15,17)/t13-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 299.47 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 7606007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).