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

C6H14N2OS — CID 73353379

IUPAC1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea
SMILESCC[C@H](CO)NC(=S)NC
InChIInChI=1S/C6H14N2OS/c1-3-5(4-9)8-6(10)7-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m1/s1
InChIKeyQDDJRFRTWGRNSB-RXMQYKEDSA-N
MW162.26 g/mol
LogP-0.15
Rot. Bonds3

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

1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea (PubChem CID 73353379) has the molecular formula C6H14N2OS and a molecular weight of 162.26 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea
PubChem CID73353379
Molecular FormulaC6H14N2OS
Molecular Weight162.26 g/mol
Exact Mass162.08
IUPAC Name1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea
SMILESCC[C@H](CO)NC(=S)NC
InChIInChI=1S/C6H14N2OS/c1-3-5(4-9)8-6(10)7-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m1/s1
InChIKeyQDDJRFRTWGRNSB-RXMQYKEDSA-N
XLogP-0.15
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.26
LogP ≤ 5-0.15
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-methylthiourea?
The IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea (CID 73353379) is 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea.
What is the SMILES notation for 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea?
The canonical SMILES for 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea is CC[C@H](CO)NC(=S)NC.
What is the InChIKey of 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea?
The InChIKey is QDDJRFRTWGRNSB-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H14N2OS/c1-3-5(4-9)8-6(10)7-2/h5,9H,3-4H2,1-2H3,(H2,7,8,10)/t5-/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea?
1-[(2R)-1-hydroxybutan-2-yl]-3-methylthiourea has a molecular weight of 162.26 g/mol, XLogP of -0.15, 3 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-methylthiourea is sourced from PubChem (CID 73353379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).