1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C14H14F3N5OS — CID 2743312

IUPAC1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C14H14F3N5OS/c1-8-6-11(21-22(8)2)12(23)19-20-13(24)18-10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,19,23)(H2,18,20,24)
InChIKeyCUYIHMJYROPLDA-UHFFFAOYSA-N
MW357.36 g/mol
LogP2.38
Rot. Bonds2

About 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2743312) has the molecular formula C14H14F3N5OS and a molecular weight of 357.36 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2743312
Molecular FormulaC14H14F3N5OS
Molecular Weight357.36 g/mol
Exact Mass357.09
IUPAC Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C14H14F3N5OS/c1-8-6-11(21-22(8)2)12(23)19-20-13(24)18-10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,19,23)(H2,18,20,24)
InChIKeyCUYIHMJYROPLDA-UHFFFAOYSA-N
XLogP2.38
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 52.38
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

1-[(4-Chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
CID 842689
N1-methyl-2-{[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}hydrazine-1-carbothioamide
CID 2744992
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-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842888
1-[(2-Benzyl-5-tert-butylpyrazole-3-carbonyl)amino]-3-phenylurea
CID 2744566
N-benzyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 842928
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}-N-(4-methylphenyl)hydrazinecarbothioamide
CID 998971
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarbothioamide
CID 4413964
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3-methylphenyl)hydrazinecarboxamide
CID 831861
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]urea
CID 2210196
2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 1231738

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2743312) is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1cc(C(=O)NNC(=S)Nc2cccc(C(F)(F)F)c2)nn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is CUYIHMJYROPLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5OS/c1-8-6-11(21-22(8)2)12(23)19-20-13(24)18-10-5-3-4-9(7-10)14(15,16)17/h3-7H,1-2H3,(H,19,23)(H2,18,20,24).
What are the key properties of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 357.36 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2743312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).