3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea

C27H29N5OS2 — CID 10625308

IUPAC3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(CCc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C27H29N5OS2/c1-19-16-24(34-2)25(26(29-19)35-3)30-27(33)32(15-13-20-8-5-4-6-9-20)18-21-10-7-11-22(17-21)23-12-14-28-31-23/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,28,31)(H,30,33)
InChIKeyGRPUKLWGNXUXLA-UHFFFAOYSA-N
MW503.70 g/mol
LogP6.50
Rot. Bonds9

About 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea

3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 10625308) has the molecular formula C27H29N5OS2 and a molecular weight of 503.70 g/mol. Its IUPAC name is 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID10625308
Molecular FormulaC27H29N5OS2
Molecular Weight503.70 g/mol
Exact Mass503.18
IUPAC Name3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(CCc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C27H29N5OS2/c1-19-16-24(34-2)25(26(29-19)35-3)30-27(33)32(15-13-20-8-5-4-6-9-20)18-21-10-7-11-22(17-21)23-12-14-28-31-23/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,28,31)(H,30,33)
InChIKeyGRPUKLWGNXUXLA-UHFFFAOYSA-N
XLogP6.50
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 10625308) is 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(CCc1ccccc1)Cc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is GRPUKLWGNXUXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS2/c1-19-16-24(34-2)25(26(29-19)35-3)30-27(33)32(15-13-20-8-5-4-6-9-20)18-21-10-7-11-22(17-21)23-12-14-28-31-23/h4-12,14,16-17H,13,15,18H2,1-3H3,(H,28,31)(H,30,33).
What are the key properties of 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 503.70 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-(2-phenylethyl)-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 10625308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).