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

C24H29N3O3S2 — CID 11626968

IUPAC1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H29N3O3S2/c1-24(2,3)21-15-19(16-27-10-12-32(29,30)13-11-27)22(31-21)26-23(28)25-20-9-8-17-6-4-5-7-18(17)14-20/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,28)
InChIKeyQFWIDJLAEBFXSY-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.07
Rot. Bonds4

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

1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea (PubChem CID 11626968) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea
PubChem CID11626968
Molecular FormulaC24H29N3O3S2
Molecular Weight471.65 g/mol
Exact Mass471.17
IUPAC Name1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea
SMILESCC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1
InChIInChI=1S/C24H29N3O3S2/c1-24(2,3)21-15-19(16-27-10-12-32(29,30)13-11-27)22(31-21)26-23(28)25-20-9-8-17-6-4-5-7-18(17)14-20/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,28)
InChIKeyQFWIDJLAEBFXSY-UHFFFAOYSA-N
XLogP5.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.07
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-naphthalen-2-ylurea?
The IUPAC name of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea (CID 11626968) is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea is CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2ccc3ccccc3c2)s1.
What is the InChIKey of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is QFWIDJLAEBFXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-24(2,3)21-15-19(16-27-10-12-32(29,30)13-11-27)22(31-21)26-23(28)25-20-9-8-17-6-4-5-7-18(17)14-20/h4-9,14-15H,10-13,16H2,1-3H3,(H2,25,26,28).
What are the key properties of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea?
1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 471.65 g/mol, XLogP of 5.07, 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-naphthalen-2-ylurea is sourced from PubChem (CID 11626968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).