3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea

C19H28N2O2S — CID 97157286

IUPAC3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea
SMILESCN(C(=O)N[C@H]1CCC(C)(C)c2ccccc21)C1CCS(=O)CC1
InChIInChI=1S/C19H28N2O2S/c1-19(2)11-8-17(15-6-4-5-7-16(15)19)20-18(22)21(3)14-9-12-24(23)13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H,20,22)/t14?,17-,24?/m0/s1
InChIKeyOFCHPOMMJZUDMR-DLJJCUOHSA-N
MW348.51 g/mol
LogP3.35
Rot. Bonds2

About 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea

3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea (PubChem CID 97157286) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea.

Molecular Properties

Compound Name3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea
PubChem CID97157286
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea
SMILESCN(C(=O)N[C@H]1CCC(C)(C)c2ccccc21)C1CCS(=O)CC1
InChIInChI=1S/C19H28N2O2S/c1-19(2)11-8-17(15-6-4-5-7-16(15)19)20-18(22)21(3)14-9-12-24(23)13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H,20,22)/t14?,17-,24?/m0/s1
InChIKeyOFCHPOMMJZUDMR-DLJJCUOHSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea?
The IUPAC name of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea (CID 97157286) is 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea.
What is the SMILES notation for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea?
The canonical SMILES for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea is CN(C(=O)N[C@H]1CCC(C)(C)c2ccccc21)C1CCS(=O)CC1.
What is the InChIKey of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea?
The InChIKey is OFCHPOMMJZUDMR-DLJJCUOHSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-19(2)11-8-17(15-6-4-5-7-16(15)19)20-18(22)21(3)14-9-12-24(23)13-10-14/h4-7,14,17H,8-13H2,1-3H3,(H,20,22)/t14?,17-,24?/m0/s1.
What are the key properties of 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea?
3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea has a molecular weight of 348.51 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methyl-1-(1-oxothian-4-yl)urea is sourced from PubChem (CID 97157286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).