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

C20H25ClN4O4S2 — CID 11569298

IUPAC1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H25ClN4O4S2/c1-20(2,3)16-12-15(18(26)25-9-8-22-31(28,29)11-10-25)17(30-16)24-19(27)23-14-6-4-13(21)5-7-14/h4-7,12,22H,8-11H2,1-3H3,(H2,23,24,27)
InChIKeyFELHHUWGRFSJNC-UHFFFAOYSA-N
MW485.03 g/mol
LogP3.72
Rot. Bonds3

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

1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (PubChem CID 11569298) has the molecular formula C20H25ClN4O4S2 and a molecular weight of 485.03 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
PubChem CID11569298
Molecular FormulaC20H25ClN4O4S2
Molecular Weight485.03 g/mol
Exact Mass484.10
IUPAC Name1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea
SMILESCC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1
InChIInChI=1S/C20H25ClN4O4S2/c1-20(2,3)16-12-15(18(26)25-9-8-22-31(28,29)11-10-25)17(30-16)24-19(27)23-14-6-4-13(21)5-7-14/h4-7,12,22H,8-11H2,1-3H3,(H2,23,24,27)
InChIKeyFELHHUWGRFSJNC-UHFFFAOYSA-N
XLogP3.72
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 53.72
H-Bond Donors ≤ 53
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-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea (CID 11569298) is 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is CC(C)(C)c1cc(C(=O)N2CCNS(=O)(=O)CC2)c(NC(=O)Nc2ccc(Cl)cc2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
The InChIKey is FELHHUWGRFSJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S2/c1-20(2,3)16-12-15(18(26)25-9-8-22-31(28,29)11-10-25)17(30-16)24-19(27)23-14-6-4-13(21)5-7-14/h4-7,12,22H,8-11H2,1-3H3,(H2,23,24,27).
What are the key properties of 1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea?
1-[5-tert-butyl-3-(1,1-dioxo-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea has a molecular weight of 485.03 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 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-1,2,5-thiadiazepane-5-carbonyl)thiophen-2-yl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 11569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).