1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea

C11H17N3S — CID 15665742

IUPAC1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCCC(C)(C)NC(=S)Nc1cccnc1
InChIInChI=1S/C11H17N3S/c1-4-11(2,3)14-10(15)13-9-6-5-7-12-8-9/h5-8H,4H2,1-3H3,(H2,13,14,15)
InChIKeyZRJSTZBAOVVDIH-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.56
Rot. Bonds3

About 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea

1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea (PubChem CID 15665742) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea
PubChem CID15665742
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCCC(C)(C)NC(=S)Nc1cccnc1
InChIInChI=1S/C11H17N3S/c1-4-11(2,3)14-10(15)13-9-6-5-7-12-8-9/h5-8H,4H2,1-3H3,(H2,13,14,15)
InChIKeyZRJSTZBAOVVDIH-UHFFFAOYSA-N
XLogP2.56
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.56
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-methylbutan-2-yl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea (CID 15665742) is 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea is CCC(C)(C)NC(=S)Nc1cccnc1.
What is the InChIKey of 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea?
The InChIKey is ZRJSTZBAOVVDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-4-11(2,3)14-10(15)13-9-6-5-7-12-8-9/h5-8H,4H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea?
1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea has a molecular weight of 223.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutan-2-yl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 15665742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).