1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea

C27H29N5OS2 — CID 10601589

IUPAC1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C27H29N5OS2/c1-19-15-24(34-3)25(26(28-19)35-4)29-27(33)32(17-20-9-6-5-7-10-20)18-21-11-8-12-22(16-21)23-13-14-31(2)30-23/h5-16H,17-18H2,1-4H3,(H,29,33)
InChIKeyNMFQRVZBCBUDHR-UHFFFAOYSA-N
MW503.70 g/mol
LogP6.47
Rot. Bonds8

About 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea (PubChem CID 10601589) has the molecular formula C27H29N5OS2 and a molecular weight of 503.70 g/mol. Its IUPAC name is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea
PubChem CID10601589
Molecular FormulaC27H29N5OS2
Molecular Weight503.70 g/mol
Exact Mass503.18
IUPAC Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn(C)n2)c1
InChIInChI=1S/C27H29N5OS2/c1-19-15-24(34-3)25(26(28-19)35-4)29-27(33)32(17-20-9-6-5-7-10-20)18-21-11-8-12-22(16-21)23-13-14-31(2)30-23/h5-16H,17-18H2,1-4H3,(H,29,33)
InChIKeyNMFQRVZBCBUDHR-UHFFFAOYSA-N
XLogP6.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea (CID 10601589) is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1cccc(-c2ccn(C)n2)c1.
What is the InChIKey of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea?
The InChIKey is NMFQRVZBCBUDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS2/c1-19-15-24(34-3)25(26(28-19)35-4)29-27(33)32(17-20-9-6-5-7-10-20)18-21-11-8-12-22(16-21)23-13-14-31(2)30-23/h5-16H,17-18H2,1-4H3,(H,29,33).
What are the key properties of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea?
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea has a molecular weight of 503.70 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1-methylpyrazol-3-yl)phenyl]methyl]urea is sourced from PubChem (CID 10601589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).