1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C13H18N4OS — CID 17282055

IUPAC1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)NCc1ccco1
InChIInChI=1S/C13H18N4OS/c1-9-12(10(2)17(3)16-9)8-15-13(19)14-7-11-5-4-6-18-11/h4-6H,7-8H2,1-3H3,(H2,14,15,19)
InChIKeySTTJXRJEZPGPPI-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.79
Rot. Bonds4

About 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17282055) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17282055
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)NCc1ccco1
InChIInChI=1S/C13H18N4OS/c1-9-12(10(2)17(3)16-9)8-15-13(19)14-7-11-5-4-6-18-11/h4-6H,7-8H2,1-3H3,(H2,14,15,19)
InChIKeySTTJXRJEZPGPPI-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111785707
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673273
1-(furan-2-ylmethyl)-5-oxo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 71688509
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17380759
1-(furan-2-ylmethyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 4768423
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 110052381
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19342457
5-(furan-2-carbonylamino)-1-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 51999123
1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283812
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 19571998

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 17282055) is 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CNC(=S)NCc1ccco1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is STTJXRJEZPGPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-12(10(2)17(3)16-9)8-15-13(19)14-7-11-5-4-6-18-11/h4-6H,7-8H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 278.38 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17282055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).