1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea

C19H29N3O4S2 — CID 3999426

IUPAC1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
SMILESCOc1ccc(CCN2C(=S)SC(C)(C)C2N(O)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C19H29N3O4S2/c1-12(2)20-17(23)22(24)16-19(3,4)28-18(27)21(16)10-9-13-7-8-14(25-5)15(11-13)26-6/h7-8,11-12,16,24H,9-10H2,1-6H3,(H,20,23)
InChIKeyDMPRGEQZUOEPSL-UHFFFAOYSA-N
MW427.59 g/mol
LogP3.49
Rot. Bonds7

About 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea

1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea (PubChem CID 3999426) has the molecular formula C19H29N3O4S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
PubChem CID3999426
Molecular FormulaC19H29N3O4S2
Molecular Weight427.59 g/mol
Exact Mass427.16
IUPAC Name1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea
SMILESCOc1ccc(CCN2C(=S)SC(C)(C)C2N(O)C(=O)NC(C)C)cc1OC
InChIInChI=1S/C19H29N3O4S2/c1-12(2)20-17(23)22(24)16-19(3,4)28-18(27)21(16)10-9-13-7-8-14(25-5)15(11-13)26-6/h7-8,11-12,16,24H,9-10H2,1-6H3,(H,20,23)
InChIKeyDMPRGEQZUOEPSL-UHFFFAOYSA-N
XLogP3.49
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
4-[2-(3,4-dimethoxyphenyl)ethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 113074544
1-[(4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxo-3-phenylimidazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 40877286
2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]-N-propan-2-ylacetamide
CID 110210172
3-(3-chlorophenyl)-1-[3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-oxoimidazolidin-4-yl]-1-hydroxyurea
CID 4976953
1-[(4S)-3-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-phenylurea
CID 1402476
2-[[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-methylamino]-N-propan-2-ylacetamide
CID 26649624
2-(dimethoxymethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazolidin-4-one
CID 5150741
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 3709373
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(propan-2-ylcarbamoyl)acetamide
CID 8583865
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxylate
CID 141241691
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The IUPAC name of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea (CID 3999426) is 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea.
What is the SMILES notation for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The canonical SMILES for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea is COc1ccc(CCN2C(=S)SC(C)(C)C2N(O)C(=O)NC(C)C)cc1OC.
What is the InChIKey of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
The InChIKey is DMPRGEQZUOEPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S2/c1-12(2)20-17(23)22(24)16-19(3,4)28-18(27)21(16)10-9-13-7-8-14(25-5)15(11-13)26-6/h7-8,11-12,16,24H,9-10H2,1-6H3,(H,20,23).
What are the key properties of 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea?
1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea has a molecular weight of 427.59 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-2-sulfanylidene-1,3-thiazolidin-4-yl]-1-hydroxy-3-propan-2-ylurea is sourced from PubChem (CID 3999426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).