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

C28H32N6OS2 — CID 10530308

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C28H32N6OS2/c1-19-15-25(36-4)26(27(30-19)37-5)31-28(35)34(17-20-9-11-23(12-10-20)33(2)3)18-21-7-6-8-22(16-21)24-13-14-29-32-24/h6-16H,17-18H2,1-5H3,(H,29,32)(H,31,35)
InChIKeyUHAGKVLCYZOHCZ-UHFFFAOYSA-N
MW532.74 g/mol
LogP6.52
Rot. Bonds9

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

1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (PubChem CID 10530308) has the molecular formula C28H32N6OS2 and a molecular weight of 532.74 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
PubChem CID10530308
Molecular FormulaC28H32N6OS2
Molecular Weight532.74 g/mol
Exact Mass532.21
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea
SMILESCSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C28H32N6OS2/c1-19-15-25(36-4)26(27(30-19)37-5)31-28(35)34(17-20-9-11-23(12-10-20)33(2)3)18-21-7-6-8-22(16-21)24-13-14-29-32-24/h6-16H,17-18H2,1-5H3,(H,29,32)(H,31,35)
InChIKeyUHAGKVLCYZOHCZ-UHFFFAOYSA-N
XLogP6.52
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea (CID 10530308) is 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is CSc1cc(C)nc(SC)c1NC(=O)N(Cc1ccc(N(C)C)cc1)Cc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
The InChIKey is UHAGKVLCYZOHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6OS2/c1-19-15-25(36-4)26(27(30-19)37-5)31-28(35)34(17-20-9-11-23(12-10-20)33(2)3)18-21-7-6-8-22(16-21)24-13-14-29-32-24/h6-16H,17-18H2,1-5H3,(H,29,32)(H,31,35).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea has a molecular weight of 532.74 g/mol, XLogP of 6.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]urea is sourced from PubChem (CID 10530308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).