1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea

C11H25N3S — CID 123665727

IUPAC1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea
SMILESCC(C)(C)NCCN(C(N)=S)C(C)(C)C
InChIInChI=1S/C11H25N3S/c1-10(2,3)13-7-8-14(9(12)15)11(4,5)6/h13H,7-8H2,1-6H3,(H2,12,15)
InChIKeyWYWSDZUEBXLXPZ-UHFFFAOYSA-N
MW231.41 g/mol
LogP1.72
Rot. Bonds3

About 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea

1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea (PubChem CID 123665727) has the molecular formula C11H25N3S and a molecular weight of 231.41 g/mol. Its IUPAC name is 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea
PubChem CID123665727
Molecular FormulaC11H25N3S
Molecular Weight231.41 g/mol
Exact Mass231.18
IUPAC Name1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea
SMILESCC(C)(C)NCCN(C(N)=S)C(C)(C)C
InChIInChI=1S/C11H25N3S/c1-10(2,3)13-7-8-14(9(12)15)11(4,5)6/h13H,7-8H2,1-6H3,(H2,12,15)
InChIKeyWYWSDZUEBXLXPZ-UHFFFAOYSA-N
XLogP1.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.41
LogP ≤ 51.72
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-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea?
The IUPAC name of 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea (CID 123665727) is 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea.
What is the SMILES notation for 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea?
The canonical SMILES for 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea is CC(C)(C)NCCN(C(N)=S)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea?
The InChIKey is WYWSDZUEBXLXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3S/c1-10(2,3)13-7-8-14(9(12)15)11(4,5)6/h13H,7-8H2,1-6H3,(H2,12,15).
What are the key properties of 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea?
1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea has a molecular weight of 231.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[2-(tert-butylamino)ethyl]thiourea is sourced from PubChem (CID 123665727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).