1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea

C25H24N6OS2 — CID 88918904

IUPAC1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea
SMILESCSc1c(NCCO)nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)nc1-c1ccncc1
InChIInChI=1S/C25H24N6OS2/c1-34-22-21(17-11-13-26-14-12-17)30-23(31-24(22)27-15-16-32)18-7-9-20(10-8-18)29-25(33)28-19-5-3-2-4-6-19/h2-14,32H,15-16H2,1H3,(H,27,30,31)(H2,28,29,33)
InChIKeyOYCRZJYPRQMWBY-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.14
Rot. Bonds8

About 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea

1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea (PubChem CID 88918904) has the molecular formula C25H24N6OS2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea
PubChem CID88918904
Molecular FormulaC25H24N6OS2
Molecular Weight488.64 g/mol
Exact Mass488.15
IUPAC Name1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea
SMILESCSc1c(NCCO)nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)nc1-c1ccncc1
InChIInChI=1S/C25H24N6OS2/c1-34-22-21(17-11-13-26-14-12-17)30-23(31-24(22)27-15-16-32)18-7-9-20(10-8-18)29-25(33)28-19-5-3-2-4-6-19/h2-14,32H,15-16H2,1H3,(H,27,30,31)(H2,28,29,33)
InChIKeyOYCRZJYPRQMWBY-UHFFFAOYSA-N
XLogP5.14
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea (CID 88918904) is 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea is CSc1c(NCCO)nc(-c2ccc(NC(=S)Nc3ccccc3)cc2)nc1-c1ccncc1.
What is the InChIKey of 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea?
The InChIKey is OYCRZJYPRQMWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6OS2/c1-34-22-21(17-11-13-26-14-12-17)30-23(31-24(22)27-15-16-32)18-7-9-20(10-8-18)29-25(33)28-19-5-3-2-4-6-19/h2-14,32H,15-16H2,1H3,(H,27,30,31)(H2,28,29,33).
What are the key properties of 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea?
1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea has a molecular weight of 488.64 g/mol, XLogP of 5.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-hydroxyethylamino)-5-methylsulfanyl-6-pyridin-4-ylpyrimidin-2-yl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 88918904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).