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

C16H16N2OS — CID 40528188

IUPACcis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1
InChIInChI=1S/C16H16N2OS/c1-11-7-8-13(20-11)10-17-18-16(19)15-9-14(15)12-5-3-2-4-6-12/h2-8,10,14-15H,9H2,1H3,(H,18,19)/b17-10-/t14-,15-/m1/s1
InChIKeyCEPUGCPSSYIKGY-IGIWSDCRSA-N
MW284.38 g/mol
LogP3.31
Rot. Bonds4

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

cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 40528188) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID40528188
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Namecis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCc1ccc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1
InChIInChI=1S/C16H16N2OS/c1-11-7-8-13(20-11)10-17-18-16(19)15-9-14(15)12-5-3-2-4-6-12/h2-8,10,14-15H,9H2,1H3,(H,18,19)/b17-10-/t14-,15-/m1/s1
InChIKeyCEPUGCPSSYIKGY-IGIWSDCRSA-N
XLogP3.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.31
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

trans-(1S,2S)-N-[(Z)-(5-chlorothiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 40606384
N-(naphthalen-1-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 4154007
N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 3097442
trans-(1R,2R)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6552897
cis-(1R,2S)-N-[(Z)-(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6975061
trans-(1R,2R)-N-(furan-2-ylmethylideneamino)-2-phenylcyclopropane-1-carboxamide
CID 739752
cis-(1S,2R)-N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 7452524
trans-(1S,2S)-2-phenyl-N-(pyridin-4-ylmethylideneamino)cyclopropane-1-carboxamide
CID 129359921
cis-(1R,2S)-N-[(4-bromophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129440063
cis-(1S,2R)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 129439856
trans-(1R,2R)-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 5392525
N-[(5-methylthiophen-2-yl)methylideneamino]cyclohexanecarboxamide
CID 922314

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 40528188) is cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is Cc1ccc(/C=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1.
What is the InChIKey of cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is CEPUGCPSSYIKGY-IGIWSDCRSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-11-7-8-13(20-11)10-17-18-16(19)15-9-14(15)12-5-3-2-4-6-12/h2-8,10,14-15H,9H2,1H3,(H,18,19)/b17-10-/t14-,15-/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 3.31, 4 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)-(5-methylthiophen-2-yl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 40528188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).