1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea

C13H16N4OS — CID 3947089

IUPAC1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)n(C(C)C)c2ccccc12
InChIInChI=1S/C13H16N4OS/c1-8(2)17-10-7-5-4-6-9(10)11(12(17)18)15-16-13(19)14-3/h4-8,18H,1-3H3,(H,14,19)/b16-15+
InChIKeyULRNUNQRJHOENR-FOCLMDBBSA-N
MW276.37 g/mol
LogP3.52
Rot. Bonds2

About 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea

1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea (PubChem CID 3947089) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea.

Molecular Properties

Compound Name1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
PubChem CID3947089
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea
SMILESCNC(=S)/N=N/c1c(O)n(C(C)C)c2ccccc12
InChIInChI=1S/C13H16N4OS/c1-8(2)17-10-7-5-4-6-9(10)11(12(17)18)15-16-13(19)14-3/h4-8,18H,1-3H3,(H,14,19)/b16-15+
InChIKeyULRNUNQRJHOENR-FOCLMDBBSA-N
XLogP3.52
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea?
The IUPAC name of 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea (CID 3947089) is 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea.
What is the SMILES notation for 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea?
The canonical SMILES for 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea is CNC(=S)/N=N/c1c(O)n(C(C)C)c2ccccc12.
What is the InChIKey of 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea?
The InChIKey is ULRNUNQRJHOENR-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-8(2)17-10-7-5-4-6-9(10)11(12(17)18)15-16-13(19)14-3/h4-8,18H,1-3H3,(H,14,19)/b16-15+.
What are the key properties of 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea?
1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea has a molecular weight of 276.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-1-propan-2-ylindol-3-yl)imino-3-methylthiourea is sourced from PubChem (CID 3947089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).