1,3-ditert-butyl-1-sulfanylurea

C9H20N2OS — CID 57065199

IUPAC1,3-ditert-butyl-1-sulfanylurea
SMILESCC(C)(C)NC(=O)N(S)C(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-8(2,3)10-7(12)11(13)9(4,5)6/h13H,1-6H3,(H,10,12)
InChIKeySHBCGSRWJBZBBP-UHFFFAOYSA-N
MW204.34 g/mol
LogP2.44
Rot. Bonds

About 1,3-ditert-butyl-1-sulfanylurea

1,3-ditert-butyl-1-sulfanylurea (PubChem CID 57065199) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1,3-ditert-butyl-1-sulfanylurea.

Molecular Properties

Compound Name1,3-ditert-butyl-1-sulfanylurea
PubChem CID57065199
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1,3-ditert-butyl-1-sulfanylurea
SMILESCC(C)(C)NC(=O)N(S)C(C)(C)C
InChIInChI=1S/C9H20N2OS/c1-8(2,3)10-7(12)11(13)9(4,5)6/h13H,1-6H3,(H,10,12)
InChIKeySHBCGSRWJBZBBP-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-1-sulfanylurea?
The IUPAC name of 1,3-ditert-butyl-1-sulfanylurea (CID 57065199) is 1,3-ditert-butyl-1-sulfanylurea.
What is the SMILES notation for 1,3-ditert-butyl-1-sulfanylurea?
The canonical SMILES for 1,3-ditert-butyl-1-sulfanylurea is CC(C)(C)NC(=O)N(S)C(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-1-sulfanylurea?
The InChIKey is SHBCGSRWJBZBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-8(2,3)10-7(12)11(13)9(4,5)6/h13H,1-6H3,(H,10,12).
What are the key properties of 1,3-ditert-butyl-1-sulfanylurea?
1,3-ditert-butyl-1-sulfanylurea has a molecular weight of 204.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-1-sulfanylurea is sourced from PubChem (CID 57065199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).