1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea

C20H26N2O4S — CID 135439376

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
SMILESCOc1ccc(CCNC(=S)N=CC2=C(O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-20(2)10-15(23)14(16(24)11-20)12-22-19(27)21-8-7-13-5-6-17(25-3)18(9-13)26-4/h5-6,9,12,23H,7-8,10-11H2,1-4H3,(H,21,27)
InChIKeyMDRQSWKTUCKFCP-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.39
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea (PubChem CID 135439376) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
PubChem CID135439376
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea
SMILESCOc1ccc(CCNC(=S)N=CC2=C(O)CC(C)(C)CC2=O)cc1OC
InChIInChI=1S/C20H26N2O4S/c1-20(2)10-15(23)14(16(24)11-20)12-22-19(27)21-8-7-13-5-6-17(25-3)18(9-13)26-4/h5-6,9,12,23H,7-8,10-11H2,1-4H3,(H,21,27)
InChIKeyMDRQSWKTUCKFCP-UHFFFAOYSA-N
XLogP3.39
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-ethylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135455184
1-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 65466544
1-carbamothioyl-N-[2-(3,4-dimethoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 80593163
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
6-[2-(3,4-dimethoxyphenyl)ethylimino]-2-hydroxy-4,4-dimethyl-N-phenylcyclohexene-1-carboxamide
CID 135402306
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 9404380
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea (CID 135439376) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea is COc1ccc(CCNC(=S)N=CC2=C(O)CC(C)(C)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea?
The InChIKey is MDRQSWKTUCKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-20(2)10-15(23)14(16(24)11-20)12-22-19(27)21-8-7-13-5-6-17(25-3)18(9-13)26-4/h5-6,9,12,23H,7-8,10-11H2,1-4H3,(H,21,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea has a molecular weight of 390.51 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]thiourea is sourced from PubChem (CID 135439376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).