1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea

C16H26N2O3S — CID 95984566

IUPAC1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC[C@](C)(O)CCSC)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(20,9-11-22-3)12-18-15(19)17-10-8-13-4-6-14(21-2)7-5-13/h4-7,20H,8-12H2,1-3H3,(H2,17,18,19)/t16-/m1/s1
InChIKeyRDUFXVQQZUQKJY-MRXNPFEDSA-N
MW326.46 g/mol
LogP2.04
Rot. Bonds9

About 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea

1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea (PubChem CID 95984566) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea
PubChem CID95984566
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea
SMILESCOc1ccc(CCNC(=O)NC[C@](C)(O)CCSC)cc1
InChIInChI=1S/C16H26N2O3S/c1-16(20,9-11-22-3)12-18-15(19)17-10-8-13-4-6-14(21-2)7-5-13/h4-7,20H,8-12H2,1-3H3,(H2,17,18,19)/t16-/m1/s1
InChIKeyRDUFXVQQZUQKJY-MRXNPFEDSA-N
XLogP2.04
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-2-methyl-3-thiophen-3-ylpropyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 126852195
1-[2-hydroxy-2-(4-phenylphenyl)propyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 90497661
1-[(2S)-2-(2-fluorophenyl)-2-methoxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 97428539
1-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 95982926
(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
1-ethyl-3-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)urea
CID 71787402
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-2-naphthalen-2-yloxyacetamide
CID 95984383
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
1-[2-(4-methoxyphenyl)ethyl]-3-octadecylurea
CID 139817703
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041
1-[2-(4-methoxyphenyl)ethyl]-3-prop-1-en-2-ylurea
CID 108910187
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The IUPAC name of 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea (CID 95984566) is 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea is COc1ccc(CCNC(=O)NC[C@](C)(O)CCSC)cc1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
The InChIKey is RDUFXVQQZUQKJY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-16(20,9-11-22-3)12-18-15(19)17-10-8-13-4-6-14(21-2)7-5-13/h4-7,20H,8-12H2,1-3H3,(H2,17,18,19)/t16-/m1/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea?
1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea has a molecular weight of 326.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]-3-[2-(4-methoxyphenyl)ethyl]urea is sourced from PubChem (CID 95984566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).