1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea

C13H26N4OS — CID 21431190

IUPAC1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea
SMILESCC(C)(C)/N=N/C(C)(C)NC(=O)NC1CCSCC1
InChIInChI=1S/C13H26N4OS/c1-12(2,3)16-17-13(4,5)15-11(18)14-10-6-8-19-9-7-10/h10H,6-9H2,1-5H3,(H2,14,15,18)/b17-16+
InChIKeyLCPGCVBRGGXBTD-WUKNDPDISA-N
MW286.44 g/mol
LogP3.17
Rot. Bonds3

About 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea

1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea (PubChem CID 21431190) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea
PubChem CID21431190
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC Name1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea
SMILESCC(C)(C)/N=N/C(C)(C)NC(=O)NC1CCSCC1
InChIInChI=1S/C13H26N4OS/c1-12(2,3)16-17-13(4,5)15-11(18)14-10-6-8-19-9-7-10/h10H,6-9H2,1-5H3,(H2,14,15,18)/b17-16+
InChIKeyLCPGCVBRGGXBTD-WUKNDPDISA-N
XLogP3.17
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.17
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-(thian-4-yl)urea?
The IUPAC name of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea (CID 21431190) is 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea.
What is the SMILES notation for 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea?
The canonical SMILES for 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea is CC(C)(C)/N=N/C(C)(C)NC(=O)NC1CCSCC1.
What is the InChIKey of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea?
The InChIKey is LCPGCVBRGGXBTD-WUKNDPDISA-N. The full InChI is InChI=1S/C13H26N4OS/c1-12(2,3)16-17-13(4,5)15-11(18)14-10-6-8-19-9-7-10/h10H,6-9H2,1-5H3,(H2,14,15,18)/b17-16+.
What are the key properties of 1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea?
1-[2-(tert-butyldiazenyl)propan-2-yl]-3-(thian-4-yl)urea has a molecular weight of 286.44 g/mol, XLogP of 3.17, 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-(thian-4-yl)urea is sourced from PubChem (CID 21431190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).