(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide

C20H25NOS — CID 11595070

IUPAC(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide
SMILESCC1=C(/C=C/C(=O)CC(=S)Nc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C20H25NOS/c1-15-8-7-13-20(2,3)18(15)12-11-17(22)14-19(23)21-16-9-5-4-6-10-16/h4-6,9-12H,7-8,13-14H2,1-3H3,(H,21,23)/b12-11+
InChIKeyBNPNUNKDKKEHTA-VAWYXSNFSA-N
MW327.49 g/mol
LogP5.47
Rot. Bonds5

About (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide

(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide (PubChem CID 11595070) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide.

Molecular Properties

Compound Name(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide
PubChem CID11595070
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide
SMILESCC1=C(/C=C/C(=O)CC(=S)Nc2ccccc2)C(C)(C)CCC1
InChIInChI=1S/C20H25NOS/c1-15-8-7-13-20(2,3)18(15)12-11-17(22)14-19(23)21-16-9-5-4-6-10-16/h4-6,9-12H,7-8,13-14H2,1-3H3,(H,21,23)/b12-11+
InChIKeyBNPNUNKDKKEHTA-VAWYXSNFSA-N
XLogP5.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-naphthalen-1-yl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 24760772
(1E,4E)-1-(4-phenylphenyl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591382
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
4-[(1Z,3E)-1-fluoro-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]benzoic acid
CID 13489919
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
(1E,4E)-1-[4-(trifluoromethyl)phenyl]-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 44591341
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866
1-(benzenesulfonyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trien-1-one
CID 173449342
(2-phenylacetyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
CID 87602528
(2Z,4E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-trien-6-ynoic acid
CID 101179373
(2R,3R,4S,5S)-6-[4-[[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoyl]amino]phenyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 10370355
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051

Frequently Asked Questions

What is the IUPAC name of (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide?
The IUPAC name of (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide (CID 11595070) is (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide.
What is the SMILES notation for (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide?
The canonical SMILES for (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide is CC1=C(/C=C/C(=O)CC(=S)Nc2ccccc2)C(C)(C)CCC1.
What is the InChIKey of (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide?
The InChIKey is BNPNUNKDKKEHTA-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H25NOS/c1-15-8-7-13-20(2,3)18(15)12-11-17(22)14-19(23)21-16-9-5-4-6-10-16/h4-6,9-12H,7-8,13-14H2,1-3H3,(H,21,23)/b12-11+.
What are the key properties of (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide?
(E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide has a molecular weight of 327.49 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-oxo-N-phenyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-4-enethioamide is sourced from PubChem (CID 11595070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).