1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea

C11H16N2OS — CID 57400221

IUPAC1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2OS/c1-2-9(8-14)12-11(15)13-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H2,12,13,15)/t9-/m1/s1
InChIKeyKRHYASCCIWNPKY-SECBINFHSA-N
MW224.33 g/mol
LogP1.74
Rot. Bonds4

About 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea

1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea (PubChem CID 57400221) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea
PubChem CID57400221
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea
SMILESCC[C@H](CO)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2OS/c1-2-9(8-14)12-11(15)13-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H2,12,13,15)/t9-/m1/s1
InChIKeyKRHYASCCIWNPKY-SECBINFHSA-N
XLogP1.74
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea (CID 57400221) is 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea is CC[C@H](CO)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea?
The InChIKey is KRHYASCCIWNPKY-SECBINFHSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-9(8-14)12-11(15)13-10-6-4-3-5-7-10/h3-7,9,14H,2,8H2,1H3,(H2,12,13,15)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea?
1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea has a molecular weight of 224.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxybutan-2-yl]-3-phenylthiourea is sourced from PubChem (CID 57400221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).