1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea

C22H24N6OS2 — CID 86673506

IUPAC1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea
SMILESCSc1cnc(-c2ccc(NC(=S)Nc3ccccc3N)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H24N6OS2/c1-31-19-14-24-20(27-21(19)28-10-12-29-13-11-28)15-6-8-16(9-7-15)25-22(30)26-18-5-3-2-4-17(18)23/h2-9,14H,10-13,23H2,1H3,(H2,25,26,30)
InChIKeyRPGCANPMXXRLRA-UHFFFAOYSA-N
MW452.61 g/mol
LogP4.09
Rot. Bonds5

About 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea

1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea (PubChem CID 86673506) has the molecular formula C22H24N6OS2 and a molecular weight of 452.61 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea
PubChem CID86673506
Molecular FormulaC22H24N6OS2
Molecular Weight452.61 g/mol
Exact Mass452.15
IUPAC Name1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea
SMILESCSc1cnc(-c2ccc(NC(=S)Nc3ccccc3N)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H24N6OS2/c1-31-19-14-24-20(27-21(19)28-10-12-29-13-11-28)15-6-8-16(9-7-15)25-22(30)26-18-5-3-2-4-17(18)23/h2-9,14H,10-13,23H2,1H3,(H2,25,26,30)
InChIKeyRPGCANPMXXRLRA-UHFFFAOYSA-N
XLogP4.09
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.61
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]carbamoylamino]benzoic acid
CID 154265658
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(morpholine-4-carbonyl)phenyl]urea
CID 70975031
1-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(4-thiomorpholin-4-ylphenyl)urea
CID 67297298
1-(2-fluorophenyl)-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625478
1-[4-(5-methyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(2-oxopropyl)phenyl]urea
CID 159675177
1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
CID 153499684
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-2-ylurea
CID 87345059
4-(5-chloro-2-phenylpyrimidin-4-yl)morpholine
CID 121004493
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)urea
CID 87344926
4-(5-methoxy-2-phenylpyrimidin-4-yl)morpholine
CID 3329093
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
4-[5-fluoro-2-[4-[(1R)-1-pyrrolidin-1-ylethyl]phenyl]pyrimidin-4-yl]morpholine
CID 126433720

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea?
The IUPAC name of 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea (CID 86673506) is 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea?
The canonical SMILES for 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea is CSc1cnc(-c2ccc(NC(=S)Nc3ccccc3N)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea?
The InChIKey is RPGCANPMXXRLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS2/c1-31-19-14-24-20(27-21(19)28-10-12-29-13-11-28)15-6-8-16(9-7-15)25-22(30)26-18-5-3-2-4-17(18)23/h2-9,14H,10-13,23H2,1H3,(H2,25,26,30).
What are the key properties of 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea?
1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea has a molecular weight of 452.61 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-[4-(5-methylsulfanyl-4-morpholin-4-ylpyrimidin-2-yl)phenyl]thiourea is sourced from PubChem (CID 86673506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).