1-methyl-3-(phthalazin-1-ylamino)thiourea

C10H11N5S — CID 2972954

IUPAC1-methyl-3-(phthalazin-1-ylamino)thiourea
SMILESCNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C10H11N5S/c1-11-10(16)15-14-9-8-5-3-2-4-7(8)6-12-13-9/h2-6H,1H3,(H,13,14)(H2,11,15,16)
InChIKeyRQUUPLCXMLUJKQ-UHFFFAOYSA-N
MW233.30 g/mol
LogP1.05
Rot. Bonds2

About 1-methyl-3-(phthalazin-1-ylamino)thiourea

1-methyl-3-(phthalazin-1-ylamino)thiourea (PubChem CID 2972954) has the molecular formula C10H11N5S and a molecular weight of 233.30 g/mol. Its IUPAC name is 1-methyl-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(phthalazin-1-ylamino)thiourea
PubChem CID2972954
Molecular FormulaC10H11N5S
Molecular Weight233.30 g/mol
Exact Mass233.07
IUPAC Name1-methyl-3-(phthalazin-1-ylamino)thiourea
SMILESCNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C10H11N5S/c1-11-10(16)15-14-9-8-5-3-2-4-7(8)6-12-13-9/h2-6H,1H3,(H,13,14)(H2,11,15,16)
InChIKeyRQUUPLCXMLUJKQ-UHFFFAOYSA-N
XLogP1.05
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-(phthalazin-1-ylamino)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-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-methyl-3-(phthalazin-1-ylamino)thiourea (CID 2972954) is 1-methyl-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-methyl-3-(phthalazin-1-ylamino)thiourea is CNC(=S)NNc1nncc2ccccc12.
What is the InChIKey of 1-methyl-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is RQUUPLCXMLUJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5S/c1-11-10(16)15-14-9-8-5-3-2-4-7(8)6-12-13-9/h2-6H,1H3,(H,13,14)(H2,11,15,16).
What are the key properties of 1-methyl-3-(phthalazin-1-ylamino)thiourea?
1-methyl-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 233.30 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 2972954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).