1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C22H17F3N8OS — CID 6417847

IUPAC1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESNn1c(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C22H17F3N8OS/c23-22(24,25)17-12-19(34)33(26)20(29-17)27-15-8-4-5-9-16(15)28-21(35)30-18-11-10-14(31-32-18)13-6-2-1-3-7-13/h1-12H,26H2,(H,27,29)(H2,28,30,32,35)
InChIKeyDNSNKRURALZDQS-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.99
Rot. Bonds5

About 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417847) has the molecular formula C22H17F3N8OS and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

Compound Name1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
PubChem CID6417847
Molecular FormulaC22H17F3N8OS
Molecular Weight498.49 g/mol
Exact Mass498.12
IUPAC Name1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESNn1c(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C22H17F3N8OS/c23-22(24,25)17-12-19(34)33(26)20(29-17)27-15-8-4-5-9-16(15)28-21(35)30-18-11-10-14(31-32-18)13-6-2-1-3-7-13/h1-12H,26H2,(H,27,29)(H2,28,30,32,35)
InChIKeyDNSNKRURALZDQS-UHFFFAOYSA-N
XLogP3.99
TPSA122.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417836
1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417814
1-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417837
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
methyl 5-pentan-3-yl-2-[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]anilino]-1,3-thiazole-4-carboxylate
CID 6417697
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
N-(6-phenylpyridazin-3-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 122143388
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 6417781
ethyl 2-[2-[(6-phenylpyridazin-3-yl)carbamoylamino]anilino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 6417617
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-3-thiophen-3-ylpropanoate
CID 6417801
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
CID 6417905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The IUPAC name of 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417847) is 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The canonical SMILES for 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is Nn1c(Nc2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The InChIKey is DNSNKRURALZDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N8OS/c23-22(24,25)17-12-19(34)33(26)20(29-17)27-15-8-4-5-9-16(15)28-21(35)30-18-11-10-14(31-32-18)13-6-2-1-3-7-13/h1-12H,26H2,(H,27,29)(H2,28,30,32,35).
What are the key properties of 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 498.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).