1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C15H16F3N5OS — CID 2744199

IUPAC1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5OS/c1-3-23-12(7-9(2)22-23)13(24)20-21-14(25)19-11-6-4-5-10(8-11)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,24)(H2,19,21,25)
InChIKeyDYOSRVGFZVELQP-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.86
Rot. Bonds3

About 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2744199) has the molecular formula C15H16F3N5OS and a molecular weight of 371.39 g/mol. Its IUPAC name is 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2744199
Molecular FormulaC15H16F3N5OS
Molecular Weight371.39 g/mol
Exact Mass371.10
IUPAC Name1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCCn1nc(C)cc1C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H16F3N5OS/c1-3-23-12(7-9(2)22-23)13(24)20-21-14(25)19-11-6-4-5-10(8-11)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,24)(H2,19,21,25)
InChIKeyDYOSRVGFZVELQP-UHFFFAOYSA-N
XLogP2.86
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.86
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-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2744199) is 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is CCn1nc(C)cc1C(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DYOSRVGFZVELQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5OS/c1-3-23-12(7-9(2)22-23)13(24)20-21-14(25)19-11-6-4-5-10(8-11)15(16,17)18/h4-8H,3H2,1-2H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 371.39 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2744199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).