1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea

C13H15ClN4OS — CID 19327131

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2c(Cl)cnn2C)c1
InChIInChI=1S/C13H15ClN4OS/c1-18-12(11(14)7-16-18)8-15-13(20)17-9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H2,15,17,20)
InChIKeyJLHGDKPCONSIJR-UHFFFAOYSA-N
MW310.81 g/mol
LogP2.57
Rot. Bonds4

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19327131) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea
PubChem CID19327131
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NCc2c(Cl)cnn2C)c1
InChIInChI=1S/C13H15ClN4OS/c1-18-12(11(14)7-16-18)8-15-13(20)17-9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H2,15,17,20)
InChIKeyJLHGDKPCONSIJR-UHFFFAOYSA-N
XLogP2.57
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 52.57
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-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19571953
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-(3,5-dimethoxyphenyl)-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 17283635
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
1-(4-bromo-3-chlorophenyl)-3-(3-methoxyphenyl)thiourea
CID 19687608
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea (CID 19327131) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NCc2c(Cl)cnn2C)c1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is JLHGDKPCONSIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-18-12(11(14)7-16-18)8-15-13(20)17-9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H2,15,17,20).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 310.81 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19327131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).