1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea

C13H13ClFN5OS — CID 842656

IUPAC1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19-20(7)2)12(21)17-18-13(22)16-9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyRBFOVWBKOUSHJQ-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.15
Rot. Bonds2

About 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea

1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 842656) has the molecular formula C13H13ClFN5OS and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID842656
Molecular FormulaC13H13ClFN5OS
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19-20(7)2)12(21)17-18-13(22)16-9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyRBFOVWBKOUSHJQ-UHFFFAOYSA-N
XLogP2.15
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea (CID 842656) is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea is Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C.
What is the InChIKey of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is RBFOVWBKOUSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5OS/c1-7-10(14)11(19-20(7)2)12(21)17-18-13(22)16-9-5-3-8(15)4-6-9/h3-6H,1-2H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 341.80 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 842656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).