1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

C19H22N2O2S — CID 111614647

IUPAC1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-18(20-13-19(23)10-11-24-14-19)21-17-9-5-4-8-16(17)12-15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H2,20,21,22)
InChIKeyMKYFKAWAHQHYCI-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.27
Rot. Bonds5

About 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 111614647) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID111614647
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESO=C(NCC1(O)CCSC1)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H22N2O2S/c22-18(20-13-19(23)10-11-24-14-19)21-17-9-5-4-8-16(17)12-15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H2,20,21,22)
InChIKeyMKYFKAWAHQHYCI-UHFFFAOYSA-N
XLogP3.27
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490
1-(2-chloro-3-methylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618293
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
N-(2-benzylphenyl)-2-thiomorpholin-4-ylpropanamide
CID 71933436
N,N'-bis(2-benzylphenyl)oxamide
CID 2749119
1-[2-fluoro-5-(furan-2-yl)phenyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71864929
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
2-[2-(benzylcarbamoylamino)phenyl]acetamide
CID 51080430
N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
CID 111595874
1-[(3-hydroxythiolan-3-yl)methyl]-3-(2-thiophen-3-ylethyl)urea
CID 111618538
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97079912

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 111614647) is 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is O=C(NCC1(O)CCSC1)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is MKYFKAWAHQHYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-18(20-13-19(23)10-11-24-14-19)21-17-9-5-4-8-16(17)12-15-6-2-1-3-7-15/h1-9,23H,10-14H2,(H2,20,21,22).
What are the key properties of 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 342.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 111614647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).