(phthalazin-1-ylamino)thiourea

C9H9N5S — CID 134152385

IUPAC(phthalazin-1-ylamino)thiourea
SMILESNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C9H9N5S/c10-9(15)14-13-8-7-4-2-1-3-6(7)5-11-12-8/h1-5H,(H,12,13)(H3,10,14,15)
InChIKeyBRPCQCNGNFEDIO-UHFFFAOYSA-N
MW219.27 g/mol
LogP0.79
Rot. Bonds2

About (phthalazin-1-ylamino)thiourea

(phthalazin-1-ylamino)thiourea (PubChem CID 134152385) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is (phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name(phthalazin-1-ylamino)thiourea
PubChem CID134152385
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name(phthalazin-1-ylamino)thiourea
SMILESNC(=S)NNc1nncc2ccccc12
InChIInChI=1S/C9H9N5S/c10-9(15)14-13-8-7-4-2-1-3-6(7)5-11-12-8/h1-5H,(H,12,13)(H3,10,14,15)
InChIKeyBRPCQCNGNFEDIO-UHFFFAOYSA-N
XLogP0.79
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.79
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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Related Compounds

Hydralazine
CID 3637
Hydralazine Hydrochloride
CID 9351
Dihydralazine
CID 10230
Todralazine
CID 5501
Todralazine hydrochloride
CID 19604
Budralazine
CID 2463
Dihydralazine Sulfate
CID 81764
Phthalazine-1,4-diamine
CID 312341
N-methyl-2-(1-phthalazinyl)hydrazinecarbothioamide
CID 2972954
1-(2-Benzylidenehydrazinyl)phthalazine
CID 9603435
1-(2-Phthalazin-1-ylhydrazino)phthalazine
CID 277728
1-Phthalazinamine
CID 29399

Frequently Asked Questions

What is the IUPAC name of (phthalazin-1-ylamino)thiourea?
The IUPAC name of (phthalazin-1-ylamino)thiourea (CID 134152385) is (phthalazin-1-ylamino)thiourea.
What is the SMILES notation for (phthalazin-1-ylamino)thiourea?
The canonical SMILES for (phthalazin-1-ylamino)thiourea is NC(=S)NNc1nncc2ccccc12.
What is the InChIKey of (phthalazin-1-ylamino)thiourea?
The InChIKey is BRPCQCNGNFEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c10-9(15)14-13-8-7-4-2-1-3-6(7)5-11-12-8/h1-5H,(H,12,13)(H3,10,14,15).
What are the key properties of (phthalazin-1-ylamino)thiourea?
(phthalazin-1-ylamino)thiourea has a molecular weight of 219.27 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 134152385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).