1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

C14H15ClFN5OS — CID 8786354

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H15ClFN5OS/c1-8-5-9(2)21(20-8)7-13(22)18-19-14(23)17-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyABRCGANKYKZUBA-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.31
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 8786354) has the molecular formula C14H15ClFN5OS and a molecular weight of 355.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID8786354
Molecular FormulaC14H15ClFN5OS
Molecular Weight355.83 g/mol
Exact Mass355.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C14H15ClFN5OS/c1-8-5-9(2)21(20-8)7-13(22)18-19-14(23)17-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyABRCGANKYKZUBA-UHFFFAOYSA-N
XLogP2.31
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.31
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-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786332
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
CID 4290547
1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
CID 8786836
N-(3-chloro-4-fluorophenyl)-2-[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90495502
N-(2,4-dichloro-6-fluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 75501492
3-(4-chlorophenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]propanehydrazide
CID 34390205
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396
3,5-dichloro-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 26613962
2-chloro-4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 34747067
N-(3-chloro-4-fluorophenyl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 53040999
2-chloro-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-5-methylsulfanylbenzohydrazide
CID 26614007

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (CID 8786354) is 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is Cc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is ABRCGANKYKZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5OS/c1-8-5-9(2)21(20-8)7-13(22)18-19-14(23)17-10-3-4-12(16)11(15)6-10/h3-6H,7H2,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 355.83 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8786354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).