1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea

C20H26ClN3O3S2 — CID 11655437

IUPAC1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H26ClN3O3S2/c1-20(2,3)17-12-14(13-24-8-10-29(26,27)11-9-24)18(28-17)23-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,8-11,13H2,1-3H3,(H2,22,23,25)
InChIKeyVGMBHJAWCLZXJE-UHFFFAOYSA-N
MW456.03 g/mol
LogP4.57
Rot. Bonds4

About 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea

1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 11655437) has the molecular formula C20H26ClN3O3S2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea
PubChem CID11655437
Molecular FormulaC20H26ClN3O3S2
Molecular Weight456.03 g/mol
Exact Mass455.11
IUPAC Name1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H26ClN3O3S2/c1-20(2,3)17-12-14(13-24-8-10-29(26,27)11-9-24)18(28-17)23-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,8-11,13H2,1-3H3,(H2,22,23,25)
InChIKeyVGMBHJAWCLZXJE-UHFFFAOYSA-N
XLogP4.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea (CID 11655437) is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is VGMBHJAWCLZXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3S2/c1-20(2,3)17-12-14(13-24-8-10-29(26,27)11-9-24)18(28-17)23-19(25)22-16-6-4-15(21)5-7-16/h4-7,12H,8-11,13H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 456.03 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11655437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).