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

C20H24ClN3O4S2 — CID 11511121

IUPAC1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H24ClN3O4S2/c1-20(2,3)16-12-15(18(25)24-8-10-30(27,28)11-9-24)17(29-16)23-19(26)22-14-6-4-13(21)5-7-14/h4-7,12H,8-11H2,1-3H3,(H2,22,23,26)
InChIKeyJCMHZWCHZNAFHO-UHFFFAOYSA-N
MW470.02 g/mol
LogP4.21
Rot. Bonds3

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

1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 11511121) has the molecular formula C20H24ClN3O4S2 and a molecular weight of 470.02 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
PubChem CID11511121
Molecular FormulaC20H24ClN3O4S2
Molecular Weight470.02 g/mol
Exact Mass469.09
IUPAC Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H24ClN3O4S2/c1-20(2,3)16-12-15(18(25)24-8-10-30(27,28)11-9-24)17(29-16)23-19(26)22-14-6-4-13(21)5-7-14/h4-7,12H,8-11H2,1-3H3,(H2,22,23,26)
InChIKeyJCMHZWCHZNAFHO-UHFFFAOYSA-N
XLogP4.21
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.02
LogP ≤ 54.21
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-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (CID 11511121) is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCS(=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-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is JCMHZWCHZNAFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O4S2/c1-20(2,3)16-12-15(18(25)24-8-10-30(27,28)11-9-24)17(29-16)23-19(26)22-14-6-4-13(21)5-7-14/h4-7,12H,8-11H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 470.02 g/mol, XLogP of 4.21, 3 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-thiazinane-4-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11511121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).