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

C26H27N5OS2 — CID 10743645

IUPAC1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C26H27N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)22-13-14-27-30-22/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyGSPCXZWDLHIDLV-UHFFFAOYSA-N
MW489.67 g/mol
LogP6.46
Rot. Bonds8

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

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 10743645) has the molecular formula C26H27N5OS2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID10743645
Molecular FormulaC26H27N5OS2
Molecular Weight489.67 g/mol
Exact Mass489.17
IUPAC Name1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C26H27N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)22-13-14-27-30-22/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyGSPCXZWDLHIDLV-UHFFFAOYSA-N
XLogP6.46
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea;hydrochloride
CID 67762341
1-benzyl-1-[[4-(4-bromophenoxy)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]urea
CID 10722197
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-phenyl-2-phenylsulfanylacetamide
CID 23365771
1-benzyl-1-(1H-pyrazol-5-ylmethyl)-3-(3,4,5-trifluorophenyl)urea
CID 146129449
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
2-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 23365635
1-cyclopentyl-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10597258
1,1-dibenzyl-3-(1,5-dimethylpyrazol-3-yl)urea
CID 108813385
1-benzyl-1-[(4-butylphenyl)methyl]-3-(2,4,5-trimethylphenyl)urea
CID 15137604
1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
CID 119073642
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 10743645) is 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is GSPCXZWDLHIDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS2/c1-18-15-23(33-2)24(25(28-18)34-3)29-26(32)31(16-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)22-13-14-27-30-22/h4-15H,16-17H2,1-3H3,(H,27,30)(H,29,32).
What are the key properties of 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 489.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 10743645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).