1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea

C15H15ClN2OS — CID 805978

IUPAC1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C15H15ClN2OS/c1-2-17-15(20)18-13-10-11(16)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,17,18,20)
InChIKeySPIZDPODPAQGRM-UHFFFAOYSA-N
MW306.82 g/mol
LogP4.44
Rot. Bonds4

About 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea

1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea (PubChem CID 805978) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea.

Molecular Properties

Compound Name1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea
PubChem CID805978
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea
SMILESCCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1
InChIInChI=1S/C15H15ClN2OS/c1-2-17-15(20)18-13-10-11(16)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,17,18,20)
InChIKeySPIZDPODPAQGRM-UHFFFAOYSA-N
XLogP4.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea?
The IUPAC name of 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea (CID 805978) is 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea.
What is the SMILES notation for 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea?
The canonical SMILES for 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea is CCNC(=S)Nc1cc(Cl)ccc1Oc1ccccc1.
What is the InChIKey of 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea?
The InChIKey is SPIZDPODPAQGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c1-2-17-15(20)18-13-10-11(16)8-9-14(13)19-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H2,17,18,20).
What are the key properties of 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea?
1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea has a molecular weight of 306.82 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-phenoxyphenyl)-3-ethylthiourea is sourced from PubChem (CID 805978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).