1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

C35H36N6O4S — CID 3682406

About 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 3682406) has the molecular formula C35H36N6O4S and a molecular weight of 636.78 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• PubChem CID: 3682406
• Molecular Formula: C35H36N6O4S
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.25
• IUPAC Name: 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
• SMILES: CCNC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nnnn4-c4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1
• InChI: InChI=1S/C35H36N6O4S/c1-2-36-34(43)37-21-25-8-6-9-27(18-25)28-10-7-11-29(19-28)33-44-31(20-32(45-33)26-16-14-24(22-42)15-17-26)23-46-35-38-39-40-41(35)30-12-4-3-5-13-30/h3-19,31-33,42H,2,20-23H2,1H3,(H2,36,37,43)
• InChIKey: RIHVSPFFWMETPL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 3682406) is 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is CCNC(=O)NCc1cccc(-c2cccc(C3OC(CSc4nnnn4-c4ccccc4)CC(c4ccc(CO)cc4)O3)c2)c1.

What is the InChIKey of 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is RIHVSPFFWMETPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O4S/c1-2-36-34(43)37-21-25-8-6-9-27(18-25)28-10-7-11-29(19-28)33-44-31(20-32(45-33)26-16-14-24(22-42)15-17-26)23-46-35-38-39-40-41(35)30-12-4-3-5-13-30/h3-19,31-33,42H,2,20-23H2,1H3,(H2,36,37,43).

What are the key properties of 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 636.78 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 3682406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).