1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea

C16H22N4O4S2 — CID 9089514

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CN2CCSC2=O)cc1OC
InChIInChI=1S/C16H22N4O4S2/c1-23-12-4-3-11(9-13(12)24-2)5-6-17-15(25)19-18-14(21)10-20-7-8-26-16(20)22/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H2,17,19,25)
InChIKeyNKIGMMHITNWKPU-UHFFFAOYSA-N
MW398.51 g/mol
LogP0.91
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea (PubChem CID 9089514) has the molecular formula C16H22N4O4S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
PubChem CID9089514
Molecular FormulaC16H22N4O4S2
Molecular Weight398.51 g/mol
Exact Mass398.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=O)CN2CCSC2=O)cc1OC
InChIInChI=1S/C16H22N4O4S2/c1-23-12-4-3-11(9-13(12)24-2)5-6-17-15(25)19-18-14(21)10-20-7-8-26-16(20)22/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H2,17,19,25)
InChIKeyNKIGMMHITNWKPU-UHFFFAOYSA-N
XLogP0.91
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
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CID 19687038
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea (CID 9089514) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea is COc1ccc(CCNC(=S)NNC(=O)CN2CCSC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
The InChIKey is NKIGMMHITNWKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S2/c1-23-12-4-3-11(9-13(12)24-2)5-6-17-15(25)19-18-14(21)10-20-7-8-26-16(20)22/h3-4,9H,5-8,10H2,1-2H3,(H,18,21)(H2,17,19,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea has a molecular weight of 398.51 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).