cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

C18H20N2OS — CID 40585229

IUPACcis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCc1ccc(/C(C)=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1
InChIInChI=1S/C18H20N2OS/c1-3-14-9-10-17(22-14)12(2)19-20-18(21)16-11-15(16)13-7-5-4-6-8-13/h4-10,15-16H,3,11H2,1-2H3,(H,20,21)/b19-12-/t15-,16-/m1/s1
InChIKeyOCBIEMRNZSMHHY-OJTJRJJXSA-N
MW312.44 g/mol
LogP3.95
Rot. Bonds5

About cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 40585229) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID40585229
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Namecis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCc1ccc(/C(C)=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1
InChIInChI=1S/C18H20N2OS/c1-3-14-9-10-17(22-14)12(2)19-20-18(21)16-11-15(16)13-7-5-4-6-8-13/h4-10,15-16H,3,11H2,1-2H3,(H,20,21)/b19-12-/t15-,16-/m1/s1
InChIKeyOCBIEMRNZSMHHY-OJTJRJJXSA-N
XLogP3.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-N-[(Z)-1-thiophen-2-ylethylideneamino]cyclopropane-1-carboxamide
CID 6370476
cis-(1R,2S)-2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 129439028
2-phenyl-N-(1-phenylethylideneamino)cyclopropane-1-carboxamide
CID 3097435
cis-(1S,2R)-N-(pentan-3-ylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 840675
N-[(E)-3,3-dimethylbutan-2-ylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6104863
cis-(1R,2S)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 135907421
N-(hexan-2-ylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 5069125
cis-(1S,2R)-2-phenyl-N-(1-phenylpropylideneamino)cyclopropane-1-carboxamide
CID 129360074
trans-(1R,2R)-2-phenyl-N-(1-phenylpropylideneamino)cyclopropane-1-carboxamide
CID 904155
trans-(1R,2R)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522727
cis-(1R,2S)-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40522725
trans-(1R,2R)-N-[(E)-1-(3-bromophenyl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 73353906

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 40585229) is cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is CCc1ccc(/C(C)=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1.
What is the InChIKey of cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is OCBIEMRNZSMHHY-OJTJRJJXSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-14-9-10-17(22-14)12(2)19-20-18(21)16-11-15(16)13-7-5-4-6-8-13/h4-10,15-16H,3,11H2,1-2H3,(H,20,21)/b19-12-/t15-,16-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 312.44 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(Z)-1-(5-ethylthiophen-2-yl)ethylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 40585229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).