1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

C16H16N4S — CID 972214

IUPAC1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESCNC(=S)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C16H16N4S/c1-17-16(21)19-14-9-18-20(11-14)10-13-7-4-6-12-5-2-3-8-15(12)13/h2-9,11H,10H2,1H3,(H2,17,19,21)
InChIKeyVEPHGGOBBJQNJB-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.00
Rot. Bonds3

About 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea

1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (PubChem CID 972214) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
PubChem CID972214
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESCNC(=S)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C16H16N4S/c1-17-16(21)19-14-9-18-20(11-14)10-13-7-4-6-12-5-2-3-8-15(12)13/h2-9,11H,10H2,1H3,(H2,17,19,21)
InChIKeyVEPHGGOBBJQNJB-UHFFFAOYSA-N
XLogP3.00
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]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-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (CID 972214) is 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is CNC(=S)Nc1cnn(Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The InChIKey is VEPHGGOBBJQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-17-16(21)19-14-9-18-20(11-14)10-13-7-4-6-12-5-2-3-8-15(12)13/h2-9,11H,10H2,1H3,(H2,17,19,21).
What are the key properties of 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea has a molecular weight of 296.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 972214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).