1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea

C21H21ClN6OS2 — CID 89154480

IUPAC1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=S)Nc3cccnc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H21ClN6OS2/c1-31-17-18(22)26-19(27-20(17)28-9-11-29-12-10-28)14-4-6-15(7-5-14)24-21(30)25-16-3-2-8-23-13-16/h2-8,13H,9-12H2,1H3,(H2,24,25,30)
InChIKeyBGQVEDSWLUCIMB-UHFFFAOYSA-N
MW473.03 g/mol
LogP4.56
Rot. Bonds5

About 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea

1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea (PubChem CID 89154480) has the molecular formula C21H21ClN6OS2 and a molecular weight of 473.03 g/mol. Its IUPAC name is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea
PubChem CID89154480
Molecular FormulaC21H21ClN6OS2
Molecular Weight473.03 g/mol
Exact Mass472.09
IUPAC Name1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea
SMILESCSc1c(Cl)nc(-c2ccc(NC(=S)Nc3cccnc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C21H21ClN6OS2/c1-31-17-18(22)26-19(27-20(17)28-9-11-29-12-10-28)14-4-6-15(7-5-14)24-21(30)25-16-3-2-8-23-13-16/h2-8,13H,9-12H2,1H3,(H2,24,25,30)
InChIKeyBGQVEDSWLUCIMB-UHFFFAOYSA-N
XLogP4.56
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.03
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea (CID 89154480) is 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea is CSc1c(Cl)nc(-c2ccc(NC(=S)Nc3cccnc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea?
The InChIKey is BGQVEDSWLUCIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS2/c1-31-17-18(22)26-19(27-20(17)28-9-11-29-12-10-28)14-4-6-15(7-5-14)24-21(30)25-16-3-2-8-23-13-16/h2-8,13H,9-12H2,1H3,(H2,24,25,30).
What are the key properties of 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea?
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea has a molecular weight of 473.03 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 89154480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).