3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide

C19H31NOS — CID 83938578

IUPAC3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide
SMILESCOc1c(C(C)(C)C)cc(CC(C)C(N)=S)cc1C(C)(C)C
InChIInChI=1S/C19H31NOS/c1-12(17(20)22)9-13-10-14(18(2,3)4)16(21-8)15(11-13)19(5,6)7/h10-12H,9H2,1-8H3,(H2,20,22)
InChIKeyUVKWQTSVAJJRSY-UHFFFAOYSA-N
MW321.53 g/mol
LogP4.75
Rot. Bonds4

About 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide

3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide (PubChem CID 83938578) has the molecular formula C19H31NOS and a molecular weight of 321.53 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide
PubChem CID83938578
Molecular FormulaC19H31NOS
Molecular Weight321.53 g/mol
Exact Mass321.21
IUPAC Name3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide
SMILESCOc1c(C(C)(C)C)cc(CC(C)C(N)=S)cc1C(C)(C)C
InChIInChI=1S/C19H31NOS/c1-12(17(20)22)9-13-10-14(18(2,3)4)16(21-8)15(11-13)19(5,6)7/h10-12H,9H2,1-8H3,(H2,20,22)
InChIKeyUVKWQTSVAJJRSY-UHFFFAOYSA-N
XLogP4.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.53
LogP ≤ 54.75
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)propanethioamide
CID 83938576
1,3-ditert-butyl-2-methoxy-5-(2-methylpent-3-ynyl)benzene
CID 83938595
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
1-amino-4-(3,5-ditert-butyl-4-methoxyphenyl)butan-2-ol
CID 83938613
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
2-(3-tert-butyl-5-ethyl-2-methoxyphenyl)propan-2-amine
CID 117377712
2-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethyl]propane-1,3-diol
CID 83938580
N-(2-aminoethyl)-3-(3,5-ditert-butyl-4-methoxyphenyl)propanamide
CID 22104700
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778
3-[(3,5-ditert-butyl-4-methoxyphenyl)methoxy]propan-1-ol
CID 21199268

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide?
The IUPAC name of 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide (CID 83938578) is 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide?
The canonical SMILES for 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide is COc1c(C(C)(C)C)cc(CC(C)C(N)=S)cc1C(C)(C)C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide?
The InChIKey is UVKWQTSVAJJRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NOS/c1-12(17(20)22)9-13-10-14(18(2,3)4)16(21-8)15(11-13)19(5,6)7/h10-12H,9H2,1-8H3,(H2,20,22).
What are the key properties of 3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide?
3-(3,5-ditert-butyl-4-methoxyphenyl)-2-methylpropanethioamide has a molecular weight of 321.53 g/mol, XLogP of 4.75, 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)-2-methylpropanethioamide is sourced from PubChem (CID 83938578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).