1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea

C16H26N2O2S — CID 110937097

IUPAC1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea
SMILESCC(C)(C)SCCNC(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)21-10-9-17-15(20)18-12-14(19)11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyNIZVEMVAPGTDDX-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.42
Rot. Bonds7

About 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea

1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea (PubChem CID 110937097) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea
PubChem CID110937097
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea
SMILESCC(C)(C)SCCNC(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)21-10-9-17-15(20)18-12-14(19)11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20)
InChIKeyNIZVEMVAPGTDDX-UHFFFAOYSA-N
XLogP2.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
1-(2-ethylbutyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 111102261
1-(2-ethoxyethyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937061
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937015
1-(2-hydroxy-3-phenylpropyl)-3-phenylmethoxyurea
CID 110937017
1-(2-hydroxy-3-phenylpropyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 56765329
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111118085
N-(2-hydroxy-3-phenylpropyl)-3-methyl-2-phenylbutanamide
CID 111477366
1-[(4-fluoro-3-methylphenyl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937008
1-(2-hydroxy-3-phenylpropyl)-3-(1,2-oxazol-3-ylmethyl)urea
CID 111603989
1-[(5-chlorothiophen-2-yl)methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 56826094

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea (CID 110937097) is 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea is CC(C)(C)SCCNC(=O)NCC(O)Cc1ccccc1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea?
The InChIKey is NIZVEMVAPGTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)21-10-9-17-15(20)18-12-14(19)11-13-7-5-4-6-8-13/h4-8,14,19H,9-12H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea?
1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea has a molecular weight of 310.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea is sourced from PubChem (CID 110937097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).