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

C26H18Cl2N6OS2 — CID 22302180

IUPAC1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl2N6OS2/c27-16-11-12-18(17(28)13-16)34(26(30)36)33-24(35)23-21(29)20-19(14-7-3-1-4-8-14)22(31-32-25(20)37-23)15-9-5-2-6-10-15/h1-13H,29H2,(H2,30,36)(H,33,35)
InChIKeyYFNZTPAUOOVTBT-UHFFFAOYSA-N
MW565.51 g/mol
LogP6.31
Rot. Bonds4

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

1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea (PubChem CID 22302180) has the molecular formula C26H18Cl2N6OS2 and a molecular weight of 565.51 g/mol. Its IUPAC name is 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea
PubChem CID22302180
Molecular FormulaC26H18Cl2N6OS2
Molecular Weight565.51 g/mol
Exact Mass564.04
IUPAC Name1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea
SMILESNC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H18Cl2N6OS2/c27-16-11-12-18(17(28)13-16)34(26(30)36)33-24(35)23-21(29)20-19(14-7-3-1-4-8-14)22(31-32-25(20)37-23)15-9-5-2-6-10-15/h1-13H,29H2,(H2,30,36)(H,33,35)
InChIKeyYFNZTPAUOOVTBT-UHFFFAOYSA-N
XLogP6.31
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 56.31
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-(2,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea (CID 22302180) is 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea is NC(=S)N(NC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea?
The InChIKey is YFNZTPAUOOVTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N6OS2/c27-16-11-12-18(17(28)13-16)34(26(30)36)33-24(35)23-21(29)20-19(14-7-3-1-4-8-14)22(31-32-25(20)37-23)15-9-5-2-6-10-15/h1-13H,29H2,(H2,30,36)(H,33,35).
What are the key properties of 1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea?
1-[(5-amino-3,4-diphenylthieno[2,3-c]pyridazine-6-carbonyl)amino]-1-(2,4-dichlorophenyl)thiourea has a molecular weight of 565.51 g/mol, XLogP of 6.31, 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-(2,4-dichlorophenyl)thiourea is sourced from PubChem (CID 22302180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).