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

C12H19N3OS — CID 15665744

IUPAC1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCC(C)(C)C(CO)NC(=S)Nc1cccnc1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)10(8-16)15-11(17)14-9-5-4-6-13-7-9/h4-7,10,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyQMGWCZGAHJTDGP-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.77
Rot. Bonds3

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

1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea (PubChem CID 15665744) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
PubChem CID15665744
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea
SMILESCC(C)(C)C(CO)NC(=S)Nc1cccnc1
InChIInChI=1S/C12H19N3OS/c1-12(2,3)10(8-16)15-11(17)14-9-5-4-6-13-7-9/h4-7,10,16H,8H2,1-3H3,(H2,14,15,17)
InChIKeyQMGWCZGAHJTDGP-UHFFFAOYSA-N
XLogP1.77
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea (CID 15665744) is 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea is CC(C)(C)C(CO)NC(=S)Nc1cccnc1.
What is the InChIKey of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
The InChIKey is QMGWCZGAHJTDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-12(2,3)10(8-16)15-11(17)14-9-5-4-6-13-7-9/h4-7,10,16H,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea?
1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea has a molecular weight of 253.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-3,3-dimethylbutan-2-yl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 15665744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).