(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide

C15H18N4S — CID 3005136

IUPAC(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide
SMILESN#C/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1
InChIInChI=1S/C15H18N4S/c16-10-13(14(17)19-8-4-5-9-19)15(20)18-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11,17H2,(H,18,20)/b14-13+
InChIKeyNCSZDOLYFOWYJD-BUHFOSPRSA-N
MW286.40 g/mol
LogP1.89
Rot. Bonds4

About (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide

(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide (PubChem CID 3005136) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide
PubChem CID3005136
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide
SMILESN#C/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1
InChIInChI=1S/C15H18N4S/c16-10-13(14(17)19-8-4-5-9-19)15(20)18-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11,17H2,(H,18,20)/b14-13+
InChIKeyNCSZDOLYFOWYJD-BUHFOSPRSA-N
XLogP1.89
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(E)-1-amino-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 134914995
N-benzylazonane-1-carboxamide
CID 130689649
(Z)-3-amino-N-benzyl-2-cyanobut-2-enamide
CID 91998931
(3S)-3-N-benzylpiperidine-1,3-dicarboxamide
CID 9070998
1-(azepan-1-yl)-3-benzylthiourea
CID 1280764
sodium;benzylthiourea;hydride
CID 173079334
N-benzyl-2-methylpiperidine-1-carbothioamide
CID 4032139
N-benzyl-4-methylpiperidine-1-carbothioamide
CID 19653857
(Z)-3-(4-benzylpiperidin-1-yl)-2-cyanobut-2-enethioamide
CID 86615182
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
(2S)-1-N,4-N-dibenzyl-2-methylpiperazine-1,4-dicarbothioamide
CID 27235619
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide?
The IUPAC name of (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide (CID 3005136) is (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide.
What is the SMILES notation for (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide?
The canonical SMILES for (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide is N#C/C(C(=S)NCc1ccccc1)=C(/N)N1CCCC1.
What is the InChIKey of (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide?
The InChIKey is NCSZDOLYFOWYJD-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H18N4S/c16-10-13(14(17)19-8-4-5-9-19)15(20)18-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-9,11,17H2,(H,18,20)/b14-13+.
What are the key properties of (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide?
(E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide has a molecular weight of 286.40 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-benzyl-2-cyano-3-pyrrolidin-1-ylprop-2-enethioamide is sourced from PubChem (CID 3005136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).