1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea

C20H22N6OS — CID 122321908

IUPAC1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)c1
InChIInChI=1S/C20H22N6OS/c1-26(2)17-12-19(25-21-13-17)22-14-7-9-15(10-8-14)23-20(27)24-16-5-4-6-18(11-16)28-3/h4-13H,1-3H3,(H,22,25)(H2,23,24,27)
InChIKeyVRFGMQCFECANJT-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.65
Rot. Bonds6

About 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea

1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 122321908) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID122321908
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)c1
InChIInChI=1S/C20H22N6OS/c1-26(2)17-12-19(25-21-13-17)22-14-7-9-15(10-8-14)23-20(27)24-16-5-4-6-18(11-16)28-3/h4-13H,1-3H3,(H,22,25)(H2,23,24,27)
InChIKeyVRFGMQCFECANJT-UHFFFAOYSA-N
XLogP4.65
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(4-fluorophenyl)urea
CID 122321847
1-(3,4-difluorophenyl)-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
CID 122321903
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
CID 122321905
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]urea
CID 122321868
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-2-methylbenzamide
CID 122321800
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-2,5-dimethylbenzamide
CID 122321830
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 122322066
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-thiophen-2-ylbenzamide
CID 122322025
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea
CID 56921997
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-2-(2-methoxyphenoxy)acetamide
CID 122321946
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea (CID 122321908) is 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)Nc2ccc(Nc3cc(N(C)C)cnn3)cc2)c1.
What is the InChIKey of 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is VRFGMQCFECANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6OS/c1-26(2)17-12-19(25-21-13-17)22-14-7-9-15(10-8-14)23-20(27)24-16-5-4-6-18(11-16)28-3/h4-13H,1-3H3,(H,22,25)(H2,23,24,27).
What are the key properties of 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea?
1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 394.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 122321908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).