1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea

C18H16ClFN4OS — CID 19401229

IUPAC1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c1
InChIInChI=1S/C18H16ClFN4OS/c1-25-15-7-3-6-14(9-15)21-18(26)22-17-16(19)11-24(23-17)10-12-4-2-5-13(20)8-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26)
InChIKeyPRTFAHIWAHIFIC-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.54
Rot. Bonds5

About 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea

1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19401229) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
PubChem CID19401229
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c1
InChIInChI=1S/C18H16ClFN4OS/c1-25-15-7-3-6-14(9-15)21-18(26)22-17-16(19)11-24(23-17)10-12-4-2-5-13(20)8-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26)
InChIKeyPRTFAHIWAHIFIC-UHFFFAOYSA-N
XLogP4.54
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.54
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-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508873
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19571953
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea (CID 19401229) is 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)Nc2nn(Cc3cccc(F)c3)cc2Cl)c1.
What is the InChIKey of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is PRTFAHIWAHIFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-25-15-7-3-6-14(9-15)21-18(26)22-17-16(19)11-24(23-17)10-12-4-2-5-13(20)8-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea?
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 390.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19401229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).