1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea

C11H17N3S — CID 3042815

IUPAC1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea
SMILESCC(C)(C)CNC(=S)Nc1cccnc1
InChIInChI=1S/C11H17N3S/c1-11(2,3)8-13-10(15)14-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyOOMNTCDXCPXWOL-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.41
Rot. Bonds2

About 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea

1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea (PubChem CID 3042815) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea
PubChem CID3042815
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea
SMILESCC(C)(C)CNC(=S)Nc1cccnc1
InChIInChI=1S/C11H17N3S/c1-11(2,3)8-13-10(15)14-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H2,13,14,15)
InChIKeyOOMNTCDXCPXWOL-UHFFFAOYSA-N
XLogP2.41
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.41
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-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea (CID 3042815) is 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea is CC(C)(C)CNC(=S)Nc1cccnc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea?
The InChIKey is OOMNTCDXCPXWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-11(2,3)8-13-10(15)14-9-5-4-6-12-7-9/h4-7H,8H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea?
1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea has a molecular weight of 223.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 3042815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).