1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

C12H15N5O2S — CID 842829

IUPAC1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccco2)nn1C
InChIInChI=1S/C12H15N5O2S/c1-8-6-10(16-17(8)2)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyIGPMLKRJYJXQPV-UHFFFAOYSA-N
MW293.35 g/mol
LogP0.63
Rot. Bonds3

About 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea

1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 842829) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
PubChem CID842829
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(C(=O)NNC(=S)NCc2ccco2)nn1C
InChIInChI=1S/C12H15N5O2S/c1-8-6-10(16-17(8)2)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20)
InChIKeyIGPMLKRJYJXQPV-UHFFFAOYSA-N
XLogP0.63
TPSA84.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea (CID 842829) is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is Cc1cc(C(=O)NNC(=S)NCc2ccco2)nn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is IGPMLKRJYJXQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c1-8-6-10(16-17(8)2)11(18)14-15-12(20)13-7-9-4-3-5-19-9/h3-6H,7H2,1-2H3,(H,14,18)(H2,13,15,20).
What are the key properties of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea?
1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 293.35 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 842829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).