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

C13H13ClFN5OS — CID 5140190

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(20(2)19-7)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)
InChIKeyALFUNZZAEADPRX-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.15
Rot. Bonds2

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

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea (PubChem CID 5140190) has the molecular formula C13H13ClFN5OS and a molecular weight of 341.80 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
PubChem CID5140190
Molecular FormulaC13H13ClFN5OS
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5OS/c1-7-10(14)11(20(2)19-7)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)
InChIKeyALFUNZZAEADPRX-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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Related Compounds

4-chloro-2,5-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4244251
1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842689
1,5-Dimethyl-1H-pyrazole-3-carboxylic acid 2-(thioxo((3-(trifluoromethyl)phenyl)amino)methyl)hydrazide
CID 2743312
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(4-fluorophenyl)hydrazinecarbothioamide
CID 842656
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842682
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-chlorophenyl)hydrazinecarbothioamide
CID 842815
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
2-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
N-benzyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 842928
N-(2-bromophenyl)-N'-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]thiourea
CID 996010
N-(4-fluorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998418
N-(4-chlorophenyl)-2-{[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}hydrazinecarbothioamide
CID 998527

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea (CID 5140190) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea is Cc1nn(C)c(C(=O)NNC(=S)Nc2ccc(F)cc2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is ALFUNZZAEADPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN5OS/c1-7-10(14)11(20(2)19-7)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-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-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-1,3-dimethylpyrazole-5-carbonyl)amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 5140190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).