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

C24H27N3O4S2 — CID 11605487

IUPAC1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29)
InChIKeyAKQQWIZLJKLJED-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.71
Rot. Bonds3

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

1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea (PubChem CID 11605487) has the molecular formula C24H27N3O4S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
PubChem CID11605487
Molecular FormulaC24H27N3O4S2
Molecular Weight485.63 g/mol
Exact Mass485.14
IUPAC Name1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29)
InChIKeyAKQQWIZLJKLJED-UHFFFAOYSA-N
XLogP4.71
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.71
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-naphthalen-2-ylurea?
The IUPAC name of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea (CID 11605487) is 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea is CC(C)(C)c1cc(C(=O)N2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is AKQQWIZLJKLJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-19(22(28)27-10-12-33(30,31)13-11-27)21(32-20)26-23(29)25-18-9-8-16-6-4-5-7-17(16)14-18/h4-9,14-15H,10-13H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea?
1-[5-tert-butyl-3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 485.63 g/mol, XLogP of 4.71, 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-naphthalen-2-ylurea is sourced from PubChem (CID 11605487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).