1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea

C16H19N3S — CID 4224066

IUPAC1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
SMILESCCC(C)c1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C16H19N3S/c1-3-12(2)14-8-4-5-9-15(14)19-16(20)18-13-7-6-10-17-11-13/h4-12H,3H2,1-2H3,(H2,18,19,20)
InChIKeyZMGLWPSFBYEYJA-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.40
Rot. Bonds4

About 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea

1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea (PubChem CID 4224066) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
PubChem CID4224066
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
SMILESCCC(C)c1ccccc1NC(=S)Nc1cccnc1
InChIInChI=1S/C16H19N3S/c1-3-12(2)14-8-4-5-9-15(14)19-16(20)18-13-7-6-10-17-11-13/h4-12H,3H2,1-2H3,(H2,18,19,20)
InChIKeyZMGLWPSFBYEYJA-UHFFFAOYSA-N
XLogP4.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.40
H-Bond Donors ≤ 52
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-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea (CID 4224066) is 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea is CCC(C)c1ccccc1NC(=S)Nc1cccnc1.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea?
The InChIKey is ZMGLWPSFBYEYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-3-12(2)14-8-4-5-9-15(14)19-16(20)18-13-7-6-10-17-11-13/h4-12H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea?
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea has a molecular weight of 285.42 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 4224066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).