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

C15H13N5S — CID 6415635

IUPAC1-phenyl-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NNc1nncc2ccccc12)Nc1ccccc1
InChIInChI=1S/C15H13N5S/c21-15(17-12-7-2-1-3-8-12)20-19-14-13-9-5-4-6-11(13)10-16-18-14/h1-10H,(H,18,19)(H2,17,20,21)
InChIKeyBJKBZKFIXRDJFX-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.94
Rot. Bonds3

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

1-phenyl-3-(phthalazin-1-ylamino)thiourea (PubChem CID 6415635) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-phenyl-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(phthalazin-1-ylamino)thiourea
PubChem CID6415635
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name1-phenyl-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NNc1nncc2ccccc12)Nc1ccccc1
InChIInChI=1S/C15H13N5S/c21-15(17-12-7-2-1-3-8-12)20-19-14-13-9-5-4-6-11(13)10-16-18-14/h1-10H,(H,18,19)(H2,17,20,21)
InChIKeyBJKBZKFIXRDJFX-UHFFFAOYSA-N
XLogP2.94
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-phenyl-3-(phthalazin-1-ylamino)thiourea (CID 6415635) is 1-phenyl-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-phenyl-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-phenyl-3-(phthalazin-1-ylamino)thiourea is S=C(NNc1nncc2ccccc12)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is BJKBZKFIXRDJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c21-15(17-12-7-2-1-3-8-12)20-19-14-13-9-5-4-6-11(13)10-16-18-14/h1-10H,(H,18,19)(H2,17,20,21).
What are the key properties of 1-phenyl-3-(phthalazin-1-ylamino)thiourea?
1-phenyl-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 295.37 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 6415635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).