1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea

C12H19N3S — CID 15665741

IUPAC1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCC(NC(=S)Nc1cccnc1)C(C)(C)C
InChIInChI=1S/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-6-5-7-13-8-10/h5-9H,1-4H3,(H2,14,15,16)
InChIKeyWVCBTMMSDCWYBX-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.80
Rot. Bonds2

About 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea

1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea (PubChem CID 15665741) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
PubChem CID15665741
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCC(NC(=S)Nc1cccnc1)C(C)(C)C
InChIInChI=1S/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-6-5-7-13-8-10/h5-9H,1-4H3,(H2,14,15,16)
InChIKeyWVCBTMMSDCWYBX-UHFFFAOYSA-N
XLogP2.80
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.80
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-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea (CID 15665741) is 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea is CC(NC(=S)Nc1cccnc1)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The InChIKey is WVCBTMMSDCWYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-9(12(2,3)4)14-11(16)15-10-6-5-7-13-8-10/h5-9H,1-4H3,(H2,14,15,16).
What are the key properties of 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea has a molecular weight of 237.37 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 15665741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).