1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea

C26H26N6O2S2 — CID 5329819

IUPAC1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea
SMILESCN(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H26N6O2S2/c1-32(23-13-11-21(12-14-23)30-26(35)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,35)
InChIKeyRJINUSFBYKYLTQ-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.34
Rot. Bonds8

About 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea

1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea (PubChem CID 5329819) has the molecular formula C26H26N6O2S2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea
PubChem CID5329819
Molecular FormulaC26H26N6O2S2
Molecular Weight518.67 g/mol
Exact Mass518.16
IUPAC Name1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea
SMILESCN(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1
InChIInChI=1S/C26H26N6O2S2/c1-32(23-13-11-21(12-14-23)30-26(35)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,35)
InChIKeyRJINUSFBYKYLTQ-UHFFFAOYSA-N
XLogP5.34
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.34
H-Bond Donors ≤ 53
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-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea (CID 5329819) is 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea is CN(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccnc(Nc2cccc(CS(C)(=O)=O)c2)n1.
What is the InChIKey of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea?
The InChIKey is RJINUSFBYKYLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2S2/c1-32(23-13-11-21(12-14-23)30-26(35)29-20-8-4-3-5-9-20)24-15-16-27-25(31-24)28-22-10-6-7-19(17-22)18-36(2,33)34/h3-17H,18H2,1-2H3,(H,27,28,31)(H2,29,30,35).
What are the key properties of 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea?
1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea has a molecular weight of 518.67 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]phenyl]-3-phenylthiourea is sourced from PubChem (CID 5329819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).