2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide

C17H25NOS — CID 65498548

IUPAC2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1ccc(C(C)(C)C)c(OCC2(CC(N)=S)CC2)c1
InChIInChI=1S/C17H25NOS/c1-12-5-6-13(16(2,3)4)14(9-12)19-11-17(7-8-17)10-15(18)20/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,20)
InChIKeyKDNAAEQFNFZXNI-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.13
Rot. Bonds5

About 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide

2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide (PubChem CID 65498548) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
PubChem CID65498548
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC Name2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide
SMILESCc1ccc(C(C)(C)C)c(OCC2(CC(N)=S)CC2)c1
InChIInChI=1S/C17H25NOS/c1-12-5-6-13(16(2,3)4)14(9-12)19-11-17(7-8-17)10-15(18)20/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,20)
InChIKeyKDNAAEQFNFZXNI-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
2-[1-[(5-bromo-2-methylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 107283905
3-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22683901
2-[1-[(4-chloro-3,5-dimethylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65495785
2-[1-[(2-propan-2-ylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498111
2-[1-[(2-bromo-4-chlorophenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498113
1-amino-3-(2-tert-butyl-5-methylphenoxy)-2-methylpropan-2-ol
CID 64813765
2-(2-tert-butyl-5-methylphenoxy)-N-methylacetamide
CID 19168129
2-[1-[(2-methoxy-4-methylphenoxy)methyl]cyclopropyl]acetic acid
CID 65498044
1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
2-[1-[(5-methyl-2-nitrophenoxy)methyl]cyclopropyl]acetic acid
CID 65495933
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
CID 43165224

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide (CID 65498548) is 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide is Cc1ccc(C(C)(C)C)c(OCC2(CC(N)=S)CC2)c1.
What is the InChIKey of 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
The InChIKey is KDNAAEQFNFZXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-12-5-6-13(16(2,3)4)14(9-12)19-11-17(7-8-17)10-15(18)20/h5-6,9H,7-8,10-11H2,1-4H3,(H2,18,20).
What are the key properties of 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide?
2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide has a molecular weight of 291.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-tert-butyl-5-methylphenoxy)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).