1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea

C26H19ClN6OS2 — CID 22302179

IUPAC1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN6OS2/c27-17-11-13-18(14-12-17)33(26(29)35)32-24(34)23-21(28)20-19(15-7-3-1-4-8-15)22(30-31-25(20)36-23)16-9-5-2-6-10-16/h1-14H,28H2,(H2,29,35)(H,32,34)
InChIKeySZQZEHYVOBPJCE-UHFFFAOYSA-N
MW531.07 g/mol
LogP5.66
Rot. Bonds4

About 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea

1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea (PubChem CID 22302179) has the molecular formula C26H19ClN6OS2 and a molecular weight of 531.07 g/mol. Its IUPAC name is 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea
PubChem CID22302179
Molecular FormulaC26H19ClN6OS2
Molecular Weight531.07 g/mol
Exact Mass530.08
IUPAC Name1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1
InChIInChI=1S/C26H19ClN6OS2/c27-17-11-13-18(14-12-17)33(26(29)35)32-24(34)23-21(28)20-19(15-7-3-1-4-8-15)22(30-31-25(20)36-23)16-9-5-2-6-10-16/h1-14H,28H2,(H2,29,35)(H,32,34)
InChIKeySZQZEHYVOBPJCE-UHFFFAOYSA-N
XLogP5.66
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.07
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea (CID 22302179) is 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea is NC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea?
The InChIKey is SZQZEHYVOBPJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN6OS2/c27-17-11-13-18(14-12-17)33(26(29)35)32-24(34)23-21(28)20-19(15-7-3-1-4-8-15)22(30-31-25(20)36-23)16-9-5-2-6-10-16/h1-14H,28H2,(H2,29,35)(H,32,34).
What are the key properties of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea?
1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea has a molecular weight of 531.07 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(4-chlorophenyl)thiourea is sourced from PubChem (CID 22302179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).