1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea

C14H20ClN3O2S — CID 8618826

IUPAC1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-19-13-3-2-11(10-12(13)15)17-14(21)16-4-5-18-6-8-20-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,21)
InChIKeyGIWMAITYUJGWGK-UHFFFAOYSA-N
MW329.85 g/mol
LogP1.97
Rot. Bonds5

About 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea

1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 8618826) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID8618826
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl
InChIInChI=1S/C14H20ClN3O2S/c1-19-13-3-2-11(10-12(13)15)17-14(21)16-4-5-18-6-8-20-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,21)
InChIKeyGIWMAITYUJGWGK-UHFFFAOYSA-N
XLogP1.97
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea (CID 8618826) is 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea is COc1ccc(NC(=S)NCCN2CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is GIWMAITYUJGWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-19-13-3-2-11(10-12(13)15)17-14(21)16-4-5-18-6-8-20-9-7-18/h2-3,10H,4-9H2,1H3,(H2,16,17,21).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea?
1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 329.85 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 8618826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).