3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea

C19H24N2O2S2 — CID 97436139

IUPAC3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
SMILESCCSc1ccccc1NC(=O)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H24N2O2S2/c1-2-25-18-8-4-3-7-17(18)20-19(22)21(12-15-9-11-24-14-15)13-16-6-5-10-23-16/h3-4,7-9,11,14,16H,2,5-6,10,12-13H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyPBZPVTZFLKCAIM-INIZCTEOSA-N
MW376.55 g/mol
LogP5.07
Rot. Bonds7

About 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea

3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea (PubChem CID 97436139) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
PubChem CID97436139
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
SMILESCCSc1ccccc1NC(=O)N(Cc1ccsc1)C[C@@H]1CCCO1
InChIInChI=1S/C19H24N2O2S2/c1-2-25-18-8-4-3-7-17(18)20-19(22)21(12-15-9-11-24-14-15)13-16-6-5-10-23-16/h3-4,7-9,11,14,16H,2,5-6,10,12-13H2,1H3,(H,20,22)/t16-/m0/s1
InChIKeyPBZPVTZFLKCAIM-INIZCTEOSA-N
XLogP5.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylsulfanylphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97436140
3-(4-ethoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea
CID 97456365
2-[2-[[ethyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]sulfanylacetamide
CID 95310626
1-ethyl-3-(2-methylsulfanylphenyl)-1-(oxan-2-ylmethyl)urea
CID 131892608
1-(oxolan-2-ylmethyl)-3-(1-propyltriazol-4-yl)-1-(thiophen-3-ylmethyl)urea
CID 72915595
N-[[(2S)-oxolan-2-yl]methyl]-5-propan-2-yl-N-(thiophen-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 95146887
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
1-[[(2S)-oxolan-2-yl]methyl]-3-(2-pyridin-4-ylethyl)-1-(thiophen-3-ylmethyl)urea
CID 126450055
N-[2-[ethyl(oxolan-2-ylmethyl)carbamoyl]phenyl]thiophene-3-carboxamide
CID 47790118
6-oxo-N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-1H-pyridine-2-carboxamide
CID 50981472
1-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 41430702
3-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)-1-(2,2,2-trifluoroethyl)urea
CID 100676621

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea?
The IUPAC name of 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea (CID 97436139) is 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea is CCSc1ccccc1NC(=O)N(Cc1ccsc1)C[C@@H]1CCCO1.
What is the InChIKey of 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea?
The InChIKey is PBZPVTZFLKCAIM-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-2-25-18-8-4-3-7-17(18)20-19(22)21(12-15-9-11-24-14-15)13-16-6-5-10-23-16/h3-4,7-9,11,14,16H,2,5-6,10,12-13H2,1H3,(H,20,22)/t16-/m0/s1.
What are the key properties of 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea?
3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea has a molecular weight of 376.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 97436139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).