1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea

C24H27N3O3S2 — CID 11605202

IUPAC1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)20-15-18(22(28)27-11-13-32(30)14-12-27)21(31-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29)
InChIKeyDXLJFZKURZWONB-UHFFFAOYSA-N
MW469.63 g/mol
LogP5.05
Rot. Bonds3

About 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea

1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea (PubChem CID 11605202) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea
PubChem CID11605202
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
InChIInChI=1S/C24H27N3O3S2/c1-24(2,3)20-15-18(22(28)27-11-13-32(30)14-12-27)21(31-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29)
InChIKeyDXLJFZKURZWONB-UHFFFAOYSA-N
XLogP5.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea?
The IUPAC name of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea (CID 11605202) is 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea?
The canonical SMILES for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(C(=O)N2CCS(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea?
The InChIKey is DXLJFZKURZWONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c1-24(2,3)20-15-18(22(28)27-11-13-32(30)14-12-27)21(31-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea?
1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea has a molecular weight of 469.63 g/mol, XLogP of 5.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-tert-butyl-3-(1-oxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 11605202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).