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

C11H13N5S — CID 6408948

IUPAC1-ethyl-3-(phthalazin-1-ylamino)thiourea
SMILESCCNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C11H13N5S/c1-2-12-11(17)16-15-10-9-6-4-3-5-8(9)7-13-14-10/h3-7H,2H2,1H3,(H,14,15)(H2,12,16,17)
InChIKeyLNBNLTRDQFABLX-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.44
Rot. Bonds3

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

1-ethyl-3-(phthalazin-1-ylamino)thiourea (PubChem CID 6408948) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-ethyl-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-ethyl-3-(phthalazin-1-ylamino)thiourea
PubChem CID6408948
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name1-ethyl-3-(phthalazin-1-ylamino)thiourea
SMILESCCNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C11H13N5S/c1-2-12-11(17)16-15-10-9-6-4-3-5-8(9)7-13-14-10/h3-7H,2H2,1H3,(H,14,15)(H2,12,16,17)
InChIKeyLNBNLTRDQFABLX-UHFFFAOYSA-N
XLogP1.44
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.44
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-ethyl-3-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-ethyl-3-(phthalazin-1-ylamino)thiourea (CID 6408948) is 1-ethyl-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-ethyl-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-ethyl-3-(phthalazin-1-ylamino)thiourea is CCNC(=S)NNc1nncc2ccccc12.
What is the InChIKey of 1-ethyl-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is LNBNLTRDQFABLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-2-12-11(17)16-15-10-9-6-4-3-5-8(9)7-13-14-10/h3-7H,2H2,1H3,(H,14,15)(H2,12,16,17).
What are the key properties of 1-ethyl-3-(phthalazin-1-ylamino)thiourea?
1-ethyl-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 247.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 6408948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).