(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide

C19H29NS — CID 101160081

IUPAC(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide
SMILESC=CC(C)(C)[C@@H](C)C(=S)N(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C19H29NS/c1-9-19(6,7)14(2)17(21)20(8)16-13-11-10-12-15(16)18(3,4)5/h9-14H,1H2,2-8H3/t14-/m0/s1
InChIKeyKFJCBRMTFBYIAD-AWEZNQCLSA-N
MW303.52 g/mol
LogP5.60
Rot. Bonds4

About (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide

(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide (PubChem CID 101160081) has the molecular formula C19H29NS and a molecular weight of 303.52 g/mol. Its IUPAC name is (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide.

Molecular Properties

Compound Name(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide
PubChem CID101160081
Molecular FormulaC19H29NS
Molecular Weight303.52 g/mol
Exact Mass303.20
IUPAC Name(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide
SMILESC=CC(C)(C)[C@@H](C)C(=S)N(C)c1ccccc1C(C)(C)C
InChIInChI=1S/C19H29NS/c1-9-19(6,7)14(2)17(21)20(8)16-13-11-10-12-15(16)18(3,4)5/h9-14H,1H2,2-8H3/t14-/m0/s1
InChIKeyKFJCBRMTFBYIAD-AWEZNQCLSA-N
XLogP5.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide?
The IUPAC name of (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide (CID 101160081) is (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide.
What is the SMILES notation for (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide?
The canonical SMILES for (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide is C=CC(C)(C)[C@@H](C)C(=S)N(C)c1ccccc1C(C)(C)C.
What is the InChIKey of (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide?
The InChIKey is KFJCBRMTFBYIAD-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29NS/c1-9-19(6,7)14(2)17(21)20(8)16-13-11-10-12-15(16)18(3,4)5/h9-14H,1H2,2-8H3/t14-/m0/s1.
What are the key properties of (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide?
(2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide has a molecular weight of 303.52 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-tert-butylphenyl)-N,2,3,3-tetramethylpent-4-enethioamide is sourced from PubChem (CID 101160081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).