2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide

C17H23NOS — CID 42924020

IUPAC2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
SMILESCSc1cccc(NC(=O)C2C(C=C(C)C)C2(C)C)c1
InChIInChI=1S/C17H23NOS/c1-11(2)9-14-15(17(14,3)4)16(19)18-12-7-6-8-13(10-12)20-5/h6-10,14-15H,1-5H3,(H,18,19)
InChIKeyZAFMGJQPKNFSOY-UHFFFAOYSA-N
MW289.44 g/mol
LogP4.59
Rot. Bonds4

About 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide

2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide (PubChem CID 42924020) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
PubChem CID42924020
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide
SMILESCSc1cccc(NC(=O)C2C(C=C(C)C)C2(C)C)c1
InChIInChI=1S/C17H23NOS/c1-11(2)9-14-15(17(14,3)4)16(19)18-12-7-6-8-13(10-12)20-5/h6-10,14-15H,1-5H3,(H,18,19)
InChIKeyZAFMGJQPKNFSOY-UHFFFAOYSA-N
XLogP4.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 18150617
3-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 18151220
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(1,3,4-oxadiazol-2-yl)phenyl]cyclopropane-1-carboxamide
CID 47023379
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-pyridin-4-ylcyclopropane-1-carboxamide
CID 47141132
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]cyclopropane-1-carboxamide
CID 39026508
N-(9H-fluoren-2-yl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 17139231
trans-(1R,3S)-N-dibenzofuran-3-yl-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 7319376
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 42934236
N-(2,5-dimethylphenyl)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
CID 42923994
N-tert-butyl-4-[[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]amino]benzamide
CID 38256775
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
cis-(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]cyclopropane-1-carboxamide
CID 94825100

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide (CID 42924020) is 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide is CSc1cccc(NC(=O)C2C(C=C(C)C)C2(C)C)c1.
What is the InChIKey of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide?
The InChIKey is ZAFMGJQPKNFSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-11(2)9-14-15(17(14,3)4)16(19)18-12-7-6-8-13(10-12)20-5/h6-10,14-15H,1-5H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide?
2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide has a molecular weight of 289.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methylprop-1-enyl)-N-(3-methylsulfanylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 42924020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).