1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea

C13H14Cl2N4OS — CID 971629

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H14Cl2N4OS/c1-20-12-3-2-9(14)6-11(12)18-13(21)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5H2,1H3,(H2,16,18,21)
InChIKeyFUSMOQGKIBXPEK-UHFFFAOYSA-N
MW345.26 g/mol
LogP3.19
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea (PubChem CID 971629) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
PubChem CID971629
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H14Cl2N4OS/c1-20-12-3-2-9(14)6-11(12)18-13(21)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5H2,1H3,(H2,16,18,21)
InChIKeyFUSMOQGKIBXPEK-UHFFFAOYSA-N
XLogP3.19
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.19
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-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea (CID 971629) is 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCCn1cc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The InChIKey is FUSMOQGKIBXPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-20-12-3-2-9(14)6-11(12)18-13(21)16-4-5-19-8-10(15)7-17-19/h2-3,6-8H,4-5H2,1H3,(H2,16,18,21).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea has a molecular weight of 345.26 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea is sourced from PubChem (CID 971629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).