1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea

C12H18N2O2 — CID 94797729

IUPAC1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
SMILESCC[C@](C)(O)CNC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-3-12(2,16)9-13-11(15)14-10-7-5-4-6-8-10/h4-8,16H,3,9H2,1-2H3,(H2,13,14,15)/t12-/m0/s1
InChIKeyBKHDIDAFFVQDKK-LBPRGKRZSA-N
MW222.29 g/mol
LogP1.97
Rot. Bonds4

About 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea

1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea (PubChem CID 94797729) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
PubChem CID94797729
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
SMILESCC[C@](C)(O)CNC(=O)Nc1ccccc1
InChIInChI=1S/C12H18N2O2/c1-3-12(2,16)9-13-11(15)14-10-7-5-4-6-8-10/h4-8,16H,3,9H2,1-2H3,(H2,13,14,15)/t12-/m0/s1
InChIKeyBKHDIDAFFVQDKK-LBPRGKRZSA-N
XLogP1.97
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-(2-fluorophenyl)-3-[(2S)-2-hydroxy-2-methylbutyl]urea
CID 94798731
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 56823994
1-[(2S)-2-hydroxy-2-methylbutyl]-3-(2-methoxyphenyl)urea
CID 94813267
1-(4-amino-2,2-dimethylbutyl)-3-phenylurea
CID 106141235
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 95168016
N-(2-hydroxy-2-methylpropyl)-2-(phenylcarbamoylamino)acetamide
CID 65109810
N-(2-hydroxy-2-methylbutyl)-2-methyl-2-phenylpropanamide
CID 65114444

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea?
The IUPAC name of 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea (CID 94797729) is 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea.
What is the SMILES notation for 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea?
The canonical SMILES for 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea is CC[C@](C)(O)CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea?
The InChIKey is BKHDIDAFFVQDKK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-12(2,16)9-13-11(15)14-10-7-5-4-6-8-10/h4-8,16H,3,9H2,1-2H3,(H2,13,14,15)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea?
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea has a molecular weight of 222.29 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea is sourced from PubChem (CID 94797729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).