3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide

C18H29NOS — CID 83938576

IUPAC3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
SMILESCOc1c(C(C)(C)C)cc(CCC(N)=S)cc1C(C)(C)C
InChIInChI=1S/C18H29NOS/c1-17(2,3)13-10-12(8-9-15(19)21)11-14(16(13)20-7)18(4,5)6/h10-11H,8-9H2,1-7H3,(H2,19,21)
InChIKeyUGXBHUFAYNBUIO-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.51
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide

3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide (PubChem CID 83938576) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
PubChem CID83938576
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC Name3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide
SMILESCOc1c(C(C)(C)C)cc(CCC(N)=S)cc1C(C)(C)C
InChIInChI=1S/C18H29NOS/c1-17(2,3)13-10-12(8-9-15(19)21)11-14(16(13)20-7)18(4,5)6/h10-11H,8-9H2,1-7H3,(H2,19,21)
InChIKeyUGXBHUFAYNBUIO-UHFFFAOYSA-N
XLogP4.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.51
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

3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide
CID 83938578
N-(2-aminoethyl)-3-(3,5-ditert-butyl-4-methoxyphenyl)propanamide
CID 22104700
1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83938580
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
3-(4-tert-butylphenyl)propanethioamide
CID 82080145
1-(3,5-ditert-butyl-4-methoxyphenyl)-4-dimethoxyphosphoryl-4-ethylhexan-3-one
CID 10253453
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
[4-(3-amino-3-oxopropyl)-2,6-ditert-butylphenyl] dihydrogen phosphite
CID 175356986
2-hydroxyethyl 3-(3-tert-butyl-5-ethyl-4-methoxyphenyl)propanoate
CID 21199855
4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]-1-methyltriazole
CID 112719240
3-(3,5-ditert-butyl-4-methoxyphenyl)propyl thiocyanate
CID 112719238

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide (CID 83938576) is 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide is COc1c(C(C)(C)C)cc(CCC(N)=S)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide?
The InChIKey is UGXBHUFAYNBUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-17(2,3)13-10-12(8-9-15(19)21)11-14(16(13)20-7)18(4,5)6/h10-11H,8-9H2,1-7H3,(H2,19,21).
What are the key properties of 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide?
3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide has a molecular weight of 307.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-methoxyphenyl)propanethioamide is sourced from PubChem (CID 83938576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).