1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea

C14H12F5N5OS — CID 999141

IUPAC1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12F5N5OS/c15-7-1-3-8(4-2-7)20-14(26)22-21-11(25)6-24-10(13(18)19)5-9(23-24)12(16)17/h1-5,12-13H,6H2,(H,21,25)(H2,20,22,26)
InChIKeyFUFPPULQPVUEQM-UHFFFAOYSA-N
MW393.34 g/mol
LogP2.92
Rot. Bonds5

About 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea

1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 999141) has the molecular formula C14H12F5N5OS and a molecular weight of 393.34 g/mol. Its IUPAC name is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID999141
Molecular FormulaC14H12F5N5OS
Molecular Weight393.34 g/mol
Exact Mass393.07
IUPAC Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea
SMILESO=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12F5N5OS/c15-7-1-3-8(4-2-7)20-14(26)22-21-11(25)6-24-10(13(18)19)5-9(23-24)12(16)17/h1-5,12-13H,6H2,(H,21,25)(H2,20,22,26)
InChIKeyFUFPPULQPVUEQM-UHFFFAOYSA-N
XLogP2.92
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea (CID 999141) is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea is O=C(Cn1nc(C(F)F)cc1C(F)F)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is FUFPPULQPVUEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F5N5OS/c15-7-1-3-8(4-2-7)20-14(26)22-21-11(25)6-24-10(13(18)19)5-9(23-24)12(16)17/h1-5,12-13H,6H2,(H,21,25)(H2,20,22,26).
What are the key properties of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 393.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 999141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).