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

C16H15N5OS — CID 134141630

IUPAC1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea
SMILESCOc1ccc(NC(=S)NNc2nncc3ccccc23)cc1
InChIInChI=1S/C16H15N5OS/c1-22-13-8-6-12(7-9-13)18-16(23)21-20-15-14-5-3-2-4-11(14)10-17-19-15/h2-10H,1H3,(H,19,20)(H2,18,21,23)
InChIKeyMJDGWMQMQUKVMK-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.95
Rot. Bonds4

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

1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea (PubChem CID 134141630) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea
PubChem CID134141630
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC Name1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea
SMILESCOc1ccc(NC(=S)NNc2nncc3ccccc23)cc1
InChIInChI=1S/C16H15N5OS/c1-22-13-8-6-12(7-9-13)18-16(23)21-20-15-14-5-3-2-4-11(14)10-17-19-15/h2-10H,1H3,(H,19,20)(H2,18,21,23)
InChIKeyMJDGWMQMQUKVMK-UHFFFAOYSA-N
XLogP2.95
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea (CID 134141630) is 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea is COc1ccc(NC(=S)NNc2nncc3ccccc23)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is MJDGWMQMQUKVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-22-13-8-6-12(7-9-13)18-16(23)21-20-15-14-5-3-2-4-11(14)10-17-19-15/h2-10H,1H3,(H,19,20)(H2,18,21,23).
What are the key properties of 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea?
1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 325.40 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 134141630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).