tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate

C14H26N4O2S — CID 86596520

IUPACtert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate
SMILESCN(C)C=NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O2S/c1-14(2,3)20-13(19)18-8-6-7-11(18)9-15-12(21)16-10-17(4)5/h10-11H,6-9H2,1-5H3,(H,15,21)/t11-/m0/s1
InChIKeyOGDWCUMMEVNBGY-NSHDSACASA-N
MW314.46 g/mol
LogP1.85
Rot. Bonds3

About tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 86596520) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID86596520
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Nametert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate
SMILESCN(C)C=NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N4O2S/c1-14(2,3)20-13(19)18-8-6-7-11(18)9-15-12(21)16-10-17(4)5/h10-11H,6-9H2,1-5H3,(H,15,21)/t11-/m0/s1
InChIKeyOGDWCUMMEVNBGY-NSHDSACASA-N
XLogP1.85
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[[(2-chloroacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 59215816
tert-butyl 2-[[(2-aminoacetyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66563910
tert-butyl (2R)-2-[(methylcarbamothioylamino)methyl]piperidine-1-carboxylate
CID 97006807
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
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tert-butyl 2-[(5-methoxypentanoylamino)methyl]piperidine-1-carboxylate
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tert-butyl 2-[(methylcarbamoylamino)methyl]piperidine-1-carboxylate
CID 47442439
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl 2-[(prop-2-enylamino)methyl]pyrrolidine-1-carboxylate
CID 106636188
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 2-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 106638099
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 107755504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate (CID 86596520) is tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate is CN(C)C=NC(=S)NC[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is OGDWCUMMEVNBGY-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-14(2,3)20-13(19)18-8-6-7-11(18)9-15-12(21)16-10-17(4)5/h10-11H,6-9H2,1-5H3,(H,15,21)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 314.46 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(dimethylaminomethylidenecarbamothioylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86596520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).