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

C18H17ClN4OS — CID 19445501

IUPAC1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN4OS/c1-13-5-2-3-8-17(13)22-18(25)21-15-10-20-23(11-15)12-24-16-7-4-6-14(19)9-16/h2-11H,12H2,1H3,(H2,21,22,25)
InChIKeyDYTPXEPJJHGKGK-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.69
Rot. Bonds5

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

1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea (PubChem CID 19445501) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
PubChem CID19445501
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN4OS/c1-13-5-2-3-8-17(13)22-18(25)21-15-10-20-23(11-15)12-24-16-7-4-6-14(19)9-16/h2-11H,12H2,1H3,(H2,21,22,25)
InChIKeyDYTPXEPJJHGKGK-UHFFFAOYSA-N
XLogP4.69
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.69
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-(2,3-dimethylphenyl)thiourea
CID 19445499
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-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19448067
1-(2,3-dimethylphenyl)-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344791
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445526
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19408605
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
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
CID 19275470

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea (CID 19445501) is 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea?
The InChIKey is DYTPXEPJJHGKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-13-5-2-3-8-17(13)22-18(25)21-15-10-20-23(11-15)12-24-16-7-4-6-14(19)9-16/h2-11H,12H2,1H3,(H2,21,22,25).
What are the key properties of 1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea?
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea has a molecular weight of 372.88 g/mol, XLogP of 4.69, 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-methylphenyl)thiourea is sourced from PubChem (CID 19445501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).