1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea

C15H12ClN5S — CID 134133842

IUPAC1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NNc1nncc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5S/c16-11-5-7-12(8-6-11)18-15(22)21-20-14-13-4-2-1-3-10(13)9-17-19-14/h1-9H,(H,19,20)(H2,18,21,22)
InChIKeyPBFFTWJHTSVERV-UHFFFAOYSA-N
MW329.82 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea

1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea (PubChem CID 134133842) has the molecular formula C15H12ClN5S and a molecular weight of 329.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea
PubChem CID134133842
Molecular FormulaC15H12ClN5S
Molecular Weight329.82 g/mol
Exact Mass329.05
IUPAC Name1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NNc1nncc2ccccc12)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClN5S/c16-11-5-7-12(8-6-11)18-15(22)21-20-14-13-4-2-1-3-10(13)9-17-19-14/h1-9H,(H,19,20)(H2,18,21,22)
InChIKeyPBFFTWJHTSVERV-UHFFFAOYSA-N
XLogP3.60
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.82
LogP ≤ 53.60
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-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea (CID 134133842) is 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea is S=C(NNc1nncc2ccccc12)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is PBFFTWJHTSVERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S/c16-11-5-7-12(8-6-11)18-15(22)21-20-14-13-4-2-1-3-10(13)9-17-19-14/h1-9H,(H,19,20)(H2,18,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea?
1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 329.82 g/mol, XLogP of 3.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 134133842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).