1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea

C13H18N4OS — CID 972141

IUPAC1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea
SMILESCCn1nc(C)c(NC(=S)NCc2ccco2)c1C
InChIInChI=1S/C13H18N4OS/c1-4-17-10(3)12(9(2)16-17)15-13(19)14-8-11-6-5-7-18-11/h5-7H,4,8H2,1-3H3,(H2,14,15,19)
InChIKeyHTHMFMMGTREQKZ-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.60
Rot. Bonds4

About 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea

1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 972141) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea
PubChem CID972141
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea
SMILESCCn1nc(C)c(NC(=S)NCc2ccco2)c1C
InChIInChI=1S/C13H18N4OS/c1-4-17-10(3)12(9(2)16-17)15-13(19)14-8-11-6-5-7-18-11/h5-7H,4,8H2,1-3H3,(H2,14,15,19)
InChIKeyHTHMFMMGTREQKZ-UHFFFAOYSA-N
XLogP2.60
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea (CID 972141) is 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea is CCn1nc(C)c(NC(=S)NCc2ccco2)c1C.
What is the InChIKey of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is HTHMFMMGTREQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-4-17-10(3)12(9(2)16-17)15-13(19)14-8-11-6-5-7-18-11/h5-7H,4,8H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea?
1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 278.38 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 972141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).