1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C13H17F3N6OS — CID 19446022

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(COCC(F)(F)F)c2)cn1
InChIInChI=1S/C13H17F3N6OS/c1-2-21-6-10(4-18-21)3-17-12(24)20-11-5-19-22(7-11)9-23-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H2,17,20,24)
InChIKeyBUSBOJMVJJKRAP-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.12
Rot. Bonds7

About 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19446022) has the molecular formula C13H17F3N6OS and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19446022
Molecular FormulaC13H17F3N6OS
Molecular Weight362.38 g/mol
Exact Mass362.11
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cnn(COCC(F)(F)F)c2)cn1
InChIInChI=1S/C13H17F3N6OS/c1-2-21-6-10(4-18-21)3-17-12(24)20-11-5-19-22(7-11)9-23-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H2,17,20,24)
InChIKeyBUSBOJMVJJKRAP-UHFFFAOYSA-N
XLogP2.12
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19446022) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCn1cc(CNC(=S)Nc2cnn(COCC(F)(F)F)c2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is BUSBOJMVJJKRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6OS/c1-2-21-6-10(4-18-21)3-17-12(24)20-11-5-19-22(7-11)9-23-8-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H2,17,20,24).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 362.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19446022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).