1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea

C20H20ClN5OS — CID 9376715

IUPAC1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)17-9-4-3-5-10-17)12-19(27)23-24-20(28)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyZFFNJHHQMKVSFA-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.70
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea

1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea (PubChem CID 9376715) has the molecular formula C20H20ClN5OS and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
PubChem CID9376715
Molecular FormulaC20H20ClN5OS
Molecular Weight413.93 g/mol
Exact Mass413.11
IUPAC Name1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)17-9-4-3-5-10-17)12-19(27)23-24-20(28)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28)
InChIKeyZFFNJHHQMKVSFA-UHFFFAOYSA-N
XLogP3.70
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
CID 9425924
N-(3-chloro-4-methylphenyl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9043581
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 9226832
N-(3-chlorophenyl)-2-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 53045355
N-(2-anilino-2-oxoethyl)-2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55958417
N-[2-(2,4-dichlorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9269421
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 9376642
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]cyclohexanecarbohydrazide
CID 9327240
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762936
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylacetamide
CID 9150848
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2-pyrrol-1-ylbenzohydrazide
CID 9032199

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea (CID 9376715) is 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The InChIKey is ZFFNJHHQMKVSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5OS/c1-13-18(14(2)26(25-13)17-9-4-3-5-10-17)12-19(27)23-24-20(28)22-16-8-6-7-15(21)11-16/h3-11H,12H2,1-2H3,(H,23,27)(H2,22,24,28).
What are the key properties of 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea has a molecular weight of 413.93 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9376715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).