1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea

C19H19ClN4OS — CID 19445499

IUPAC1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cnn(COc3cccc(Cl)c3)c2)c1C
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-8-18(14(13)2)23-19(26)22-16-10-21-24(11-16)12-25-17-7-4-6-15(20)9-17/h3-11H,12H2,1-2H3,(H2,22,23,26)
InChIKeyVQNBWBPRMYTGFZ-UHFFFAOYSA-N
MW386.91 g/mol
LogP5.00
Rot. Bonds5

About 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea

1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 19445499) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID19445499
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cnn(COc3cccc(Cl)c3)c2)c1C
InChIInChI=1S/C19H19ClN4OS/c1-13-5-3-8-18(14(13)2)23-19(26)22-16-10-21-24(11-16)12-25-17-7-4-6-15(20)9-17/h3-11H,12H2,1-2H3,(H2,22,23,26)
InChIKeyVQNBWBPRMYTGFZ-UHFFFAOYSA-N
XLogP5.00
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 55.00
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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344791
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
CID 19344912
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19344200
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19448067
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19408605
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445526
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea (CID 19445499) is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2cnn(COc3cccc(Cl)c3)c2)c1C.
What is the InChIKey of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VQNBWBPRMYTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13-5-3-8-18(14(13)2)23-19(26)22-16-10-21-24(11-16)12-25-17-7-4-6-15(20)9-17/h3-11H,12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea?
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 386.91 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 19445499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).