1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea

C13H15ClN4OS — CID 19445925

IUPAC1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCOCn1cc(NC(=S)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN4OS/c1-2-19-9-18-8-12(7-15-18)17-13(20)16-11-5-3-4-10(14)6-11/h3-8H,2,9H2,1H3,(H2,16,17,20)
InChIKeyPGECCJZNQOVWCO-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.34
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea

1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445925) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445925
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCOCn1cc(NC(=S)Nc2cccc(Cl)c2)cn1
InChIInChI=1S/C13H15ClN4OS/c1-2-19-9-18-8-12(7-15-18)17-13(20)16-11-5-3-4-10(14)6-11/h3-8H,2,9H2,1H3,(H2,16,17,20)
InChIKeyPGECCJZNQOVWCO-UHFFFAOYSA-N
XLogP3.34
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17300277
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19583437
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea (CID 19445925) is 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea is CCOCn1cc(NC(=S)Nc2cccc(Cl)c2)cn1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is PGECCJZNQOVWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-2-19-9-18-8-12(7-15-18)17-13(20)16-11-5-3-4-10(14)6-11/h3-8H,2,9H2,1H3,(H2,16,17,20).
What are the key properties of 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea?
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 310.81 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).