1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea

C17H22FN5OS — CID 2744992

IUPAC1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1
InChIInChI=1S/C17H22FN5OS/c1-17(2,3)14-9-13(15(24)20-21-16(25)19-4)23(22-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)(H2,19,21,25)
InChIKeyFDZODABUMAKJNW-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.11
Rot. Bonds3

About 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea

1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea (PubChem CID 2744992) has the molecular formula C17H22FN5OS and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea
PubChem CID2744992
Molecular FormulaC17H22FN5OS
Molecular Weight363.46 g/mol
Exact Mass363.15
IUPAC Name1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1
InChIInChI=1S/C17H22FN5OS/c1-17(2,3)14-9-13(15(24)20-21-16(25)19-4)23(22-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)(H2,19,21,25)
InChIKeyFDZODABUMAKJNW-UHFFFAOYSA-N
XLogP2.11
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.11
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-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea (CID 2744992) is 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1.
What is the InChIKey of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea?
The InChIKey is FDZODABUMAKJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5OS/c1-17(2,3)14-9-13(15(24)20-21-16(25)19-4)23(22-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea?
1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea has a molecular weight of 363.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-tert-butyl-1-[(4-fluorophenyl)methyl]pyrazole-5-carbonyl]amino]-3-methylthiourea is sourced from PubChem (CID 2744992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).