1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride

C12H20ClN3S — CID 70697539

IUPAC1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride
SMILESC[C@@H](NC(=S)Nc1ccncc1)C(C)(C)C.Cl
InChIInChI=1S/C12H19N3S.ClH/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-10;/h5-9H,1-4H3,(H2,13,14,15,16);1H/t9-;/m1./s1
InChIKeyIKUZOAMPJFXADT-SBSPUUFOSA-N
MW273.83 g/mol
LogP3.22
Rot. Bonds2

About 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride

1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride (PubChem CID 70697539) has the molecular formula C12H20ClN3S and a molecular weight of 273.83 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride
PubChem CID70697539
Molecular FormulaC12H20ClN3S
Molecular Weight273.83 g/mol
Exact Mass273.11
IUPAC Name1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride
SMILESC[C@@H](NC(=S)Nc1ccncc1)C(C)(C)C.Cl
InChIInChI=1S/C12H19N3S.ClH/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-10;/h5-9H,1-4H3,(H2,13,14,15,16);1H/t9-;/m1./s1
InChIKeyIKUZOAMPJFXADT-SBSPUUFOSA-N
XLogP3.22
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.22
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-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride?
The IUPAC name of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride (CID 70697539) is 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride.
What is the SMILES notation for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride?
The canonical SMILES for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride is C[C@@H](NC(=S)Nc1ccncc1)C(C)(C)C.Cl.
What is the InChIKey of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride?
The InChIKey is IKUZOAMPJFXADT-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H19N3S.ClH/c1-9(12(2,3)4)14-11(16)15-10-5-7-13-8-6-10;/h5-9H,1-4H3,(H2,13,14,15,16);1H/t9-;/m1./s1.
What are the key properties of 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride?
1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride has a molecular weight of 273.83 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3,3-dimethylbutan-2-yl]-3-pyridin-4-ylthiourea;hydrochloride is sourced from PubChem (CID 70697539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).