lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile

C23H27LiN4OS-2 — CID 145459795

IUPAClithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile
SMILES[CH3-].[H]/N=[C-]\N[C@](C)(c1cc(-c2cccc(C#N)c2)cs1)[C@@H]([C-]=O)C1CN(C(C)C)C1.[Li+]
InChIInChI=1S/C22H24N4OS.CH3.Li/c1-15(2)26-10-19(11-26)20(12-27)22(3,25-14-24)21-8-18(13-28-21)17-6-4-5-16(7-17)9-23;;/h4-8,13,15,19-20H,10-11H2,1-3H3,(H2,24,25);1H3;/q-2;-1;+1/t20-,22-;;/m0../s1
InChIKeySWFWSNMMGWYFBL-HWELVIDPSA-N
MW414.50 g/mol
LogP1.10
Rot. Bonds8

About lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile

lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile (PubChem CID 145459795) has the molecular formula C23H27LiN4OS-2 and a molecular weight of 414.50 g/mol. Its IUPAC name is lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Namelithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile
PubChem CID145459795
Molecular FormulaC23H27LiN4OS-2
Molecular Weight414.50 g/mol
Exact Mass414.21
IUPAC Namelithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile
SMILES[CH3-].[H]/N=[C-]\N[C@](C)(c1cc(-c2cccc(C#N)c2)cs1)[C@@H]([C-]=O)C1CN(C(C)C)C1.[Li+]
InChIInChI=1S/C22H24N4OS.CH3.Li/c1-15(2)26-10-19(11-26)20(12-27)22(3,25-14-24)21-8-18(13-28-21)17-6-4-5-16(7-17)9-23;;/h4-8,13,15,19-20H,10-11H2,1-3H3,(H2,24,25);1H3;/q-2;-1;+1/t20-,22-;;/m0../s1
InChIKeySWFWSNMMGWYFBL-HWELVIDPSA-N
XLogP1.10
TPSA79.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
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3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile (CID 145459795) is lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile is [CH3-].[H]/N=[C-]\N[C@](C)(c1cc(-c2cccc(C#N)c2)cs1)[C@@H]([C-]=O)C1CN(C(C)C)C1.[Li+].
What is the InChIKey of lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile?
The InChIKey is SWFWSNMMGWYFBL-HWELVIDPSA-N. The full InChI is InChI=1S/C22H24N4OS.CH3.Li/c1-15(2)26-10-19(11-26)20(12-27)22(3,25-14-24)21-8-18(13-28-21)17-6-4-5-16(7-17)9-23;;/h4-8,13,15,19-20H,10-11H2,1-3H3,(H2,24,25);1H3;/q-2;-1;+1/t20-,22-;;/m0../s1.
What are the key properties of lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile?
lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile has a molecular weight of 414.50 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;3-[5-[(2S,3S)-2-(iminomethylamino)-4-oxo-3-(1-propan-2-ylazetidin-3-yl)butan-2-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 145459795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).