1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C26H20N8S — CID 6417947

IUPAC1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESNc1ccnc(-c2cnccc2-c2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)n1
InChIInChI=1S/C26H20N8S/c27-23-13-15-29-25(31-23)20-16-28-14-12-18(20)19-8-4-5-9-22(19)30-26(35)32-24-11-10-21(33-34-24)17-6-2-1-3-7-17/h1-16H,(H2,27,29,31)(H2,30,32,34,35)
InChIKeyNPMKESUDAIDKFO-UHFFFAOYSA-N
MW476.57 g/mol
LogP5.05
Rot. Bonds5

About 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417947) has the molecular formula C26H20N8S and a molecular weight of 476.57 g/mol. Its IUPAC name is 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

Compound Name1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
PubChem CID6417947
Molecular FormulaC26H20N8S
Molecular Weight476.57 g/mol
Exact Mass476.15
IUPAC Name1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESNc1ccnc(-c2cnccc2-c2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)n1
InChIInChI=1S/C26H20N8S/c27-23-13-15-29-25(31-23)20-16-28-14-12-18(20)19-8-4-5-9-22(19)30-26(35)32-24-11-10-21(33-34-24)17-6-2-1-3-7-17/h1-16H,(H2,27,29,31)(H2,30,32,34,35)
InChIKeyNPMKESUDAIDKFO-UHFFFAOYSA-N
XLogP5.05
TPSA114.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417837
1-[2-[2-(7-amino-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)phenyl]phenyl]-3-(6-phenylpyridazin-3-yl)guanidine
CID 135402153
4-methyl-N-(6-phenylpyridazin-3-yl)pyridine-3-carboxamide
CID 167955003
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 7-amino-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 6417781
1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417821
1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417836
1-[2-[[4-(5-amino-4-cyanopyrazol-1-yl)phenoxy]methyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417766
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl]methyl 2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetate
CID 6417905
1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417847
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417814

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The IUPAC name of 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417947) is 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The canonical SMILES for 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is Nc1ccnc(-c2cnccc2-c2ccccc2NC(=S)Nc2ccc(-c3ccccc3)nn2)n1.
What is the InChIKey of 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The InChIKey is NPMKESUDAIDKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N8S/c27-23-13-15-29-25(31-23)20-16-28-14-12-18(20)19-8-4-5-9-22(19)30-26(35)32-24-11-10-21(33-34-24)17-6-2-1-3-7-17/h1-16H,(H2,27,29,31)(H2,30,32,34,35).
What are the key properties of 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 476.57 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).