1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea

C10H12F3N5OS — CID 4770056

IUPAC1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCn1nc(C(F)(F)F)cc1C(=O)NNC(=S)NC1CC1
InChIInChI=1S/C10H12F3N5OS/c1-18-6(4-7(17-18)10(11,12)13)8(19)15-16-9(20)14-5-2-3-5/h4-5H,2-3H2,1H3,(H,15,19)(H2,14,16,20)
InChIKeyBHYXLIXPHPPBCK-UHFFFAOYSA-N
MW307.30 g/mol
LogP0.71
Rot. Bonds2

About 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea

1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (PubChem CID 4770056) has the molecular formula C10H12F3N5OS and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
PubChem CID4770056
Molecular FormulaC10H12F3N5OS
Molecular Weight307.30 g/mol
Exact Mass307.07
IUPAC Name1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea
SMILESCn1nc(C(F)(F)F)cc1C(=O)NNC(=S)NC1CC1
InChIInChI=1S/C10H12F3N5OS/c1-18-6(4-7(17-18)10(11,12)13)8(19)15-16-9(20)14-5-2-3-5/h4-5H,2-3H2,1H3,(H,15,19)(H2,14,16,20)
InChIKeyBHYXLIXPHPPBCK-UHFFFAOYSA-N
XLogP0.71
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 50.71
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-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The IUPAC name of 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea (CID 4770056) is 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is Cn1nc(C(F)(F)F)cc1C(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
The InChIKey is BHYXLIXPHPPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N5OS/c1-18-6(4-7(17-18)10(11,12)13)8(19)15-16-9(20)14-5-2-3-5/h4-5H,2-3H2,1H3,(H,15,19)(H2,14,16,20).
What are the key properties of 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea?
1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea has a molecular weight of 307.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 4770056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).