1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

C24H18BrN7S — CID 6417814

IUPAC1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESS=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H18BrN7S/c25-16-10-11-17-21(14-16)30-32-23(17)26-19-8-4-5-9-20(19)27-24(33)28-22-13-12-18(29-31-22)15-6-2-1-3-7-15/h1-14H,(H2,26,30,32)(H2,27,28,31,33)
InChIKeyBLCSICSCLPVYTN-UHFFFAOYSA-N
MW516.43 g/mol
LogP6.33
Rot. Bonds5

About 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea

1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (PubChem CID 6417814) has the molecular formula C24H18BrN7S and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.

Molecular Properties

Compound Name1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
PubChem CID6417814
Molecular FormulaC24H18BrN7S
Molecular Weight516.43 g/mol
Exact Mass515.05
IUPAC Name1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
SMILESS=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1n[nH]c2cc(Br)ccc12
InChIInChI=1S/C24H18BrN7S/c25-16-10-11-17-21(14-16)30-32-23(17)26-19-8-4-5-9-20(19)27-24(33)28-22-13-12-18(29-31-22)15-6-2-1-3-7-15/h1-14H,(H2,26,30,32)(H2,27,28,31,33)
InChIKeyBLCSICSCLPVYTN-UHFFFAOYSA-N
XLogP6.33
TPSA90.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[1-amino-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417847
1-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417836
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
1-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417837
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-3-(2-bromophenyl)propanoate
CID 6417715
[2-[(6-phenylpyridazin-3-yl)carbamothioylamino]phenyl] 3-amino-5-methylhexanoate
CID 6417770
2-methyl-N-(6-phenyl-1H-indazol-3-yl)butanamide
CID 69062252
1-[2-[3-(4-aminopyrimidin-2-yl)-4-pyridinyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417947
1-[2-[4-(5-amino-1,3-benzoxazol-2-yl)butyl]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea
CID 6417821
N-(2-fluorophenyl)-6-phenylpyridazin-3-amine
CID 110273579
N-(6-phenyl-1H-indazol-3-yl)cyclohexanecarboxamide
CID 69063558

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The IUPAC name of 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea (CID 6417814) is 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea.
What is the SMILES notation for 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The canonical SMILES for 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is S=C(Nc1ccc(-c2ccccc2)nn1)Nc1ccccc1Nc1n[nH]c2cc(Br)ccc12.
What is the InChIKey of 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
The InChIKey is BLCSICSCLPVYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN7S/c25-16-10-11-17-21(14-16)30-32-23(17)26-19-8-4-5-9-20(19)27-24(33)28-22-13-12-18(29-31-22)15-6-2-1-3-7-15/h1-14H,(H2,26,30,32)(H2,27,28,31,33).
What are the key properties of 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea?
1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea has a molecular weight of 516.43 g/mol, XLogP of 6.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-bromo-1H-indazol-3-yl)amino]phenyl]-3-(6-phenylpyridazin-3-yl)thiourea is sourced from PubChem (CID 6417814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).