1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea

C12H20N4OS — CID 21431297

IUPAC1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea
SMILESCC(C)(C)/N=N/C(C)(C)NC(=O)Nc1cccs1
InChIInChI=1S/C12H20N4OS/c1-11(2,3)15-16-12(4,5)14-10(17)13-9-7-6-8-18-9/h6-8H,1-5H3,(H2,13,14,17)/b16-15+
InChIKeyWJHBFOOQUBLYBN-FOCLMDBBSA-N
MW268.39 g/mol
LogP3.86
Rot. Bonds3

About 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea

1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea (PubChem CID 21431297) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea
PubChem CID21431297
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea
SMILESCC(C)(C)/N=N/C(C)(C)NC(=O)Nc1cccs1
InChIInChI=1S/C12H20N4OS/c1-11(2,3)15-16-12(4,5)14-10(17)13-9-7-6-8-18-9/h6-8H,1-5H3,(H2,13,14,17)/b16-15+
InChIKeyWJHBFOOQUBLYBN-FOCLMDBBSA-N
XLogP3.86
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea (CID 21431297) is 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea is CC(C)(C)/N=N/C(C)(C)NC(=O)Nc1cccs1.
What is the InChIKey of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea?
The InChIKey is WJHBFOOQUBLYBN-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-11(2,3)15-16-12(4,5)14-10(17)13-9-7-6-8-18-9/h6-8H,1-5H3,(H2,13,14,17)/b16-15+.
What are the key properties of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea?
1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea has a molecular weight of 268.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-thiophen-2-ylurea is sourced from PubChem (CID 21431297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).