1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea

C18H16ClN3O2S2 — CID 11795598

IUPAC1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea
SMILESNC(=S)N(O)Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c19-14-5-3-13(4-6-14)17-21-15(11-26-17)10-24-16-7-1-12(2-8-16)9-22(23)18(20)25/h1-8,11,23H,9-10H2,(H2,20,25)
InChIKeyWFLDLVBHNYLYJK-UHFFFAOYSA-N
MW405.93 g/mol
LogP4.48
Rot. Bonds6

About 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea

1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea (PubChem CID 11795598) has the molecular formula C18H16ClN3O2S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea.

Molecular Properties

Compound Name1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea
PubChem CID11795598
Molecular FormulaC18H16ClN3O2S2
Molecular Weight405.93 g/mol
Exact Mass405.04
IUPAC Name1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea
SMILESNC(=S)N(O)Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C18H16ClN3O2S2/c19-14-5-3-13(4-6-14)17-21-15(11-26-17)10-24-16-7-1-12(2-8-16)9-22(23)18(20)25/h1-8,11,23H,9-10H2,(H2,20,25)
InChIKeyWFLDLVBHNYLYJK-UHFFFAOYSA-N
XLogP4.48
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea?
The IUPAC name of 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea (CID 11795598) is 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea.
What is the SMILES notation for 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea?
The canonical SMILES for 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea is NC(=S)N(O)Cc1ccc(OCc2csc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea?
The InChIKey is WFLDLVBHNYLYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2S2/c19-14-5-3-13(4-6-14)17-21-15(11-26-17)10-24-16-7-1-12(2-8-16)9-22(23)18(20)25/h1-8,11,23H,9-10H2,(H2,20,25).
What are the key properties of 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea?
1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea has a molecular weight of 405.93 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]-1-hydroxythiourea is sourced from PubChem (CID 11795598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).