1-tert-butyl-3-propylthiourea

C8H18N2S — CID 19651902

IUPAC1-tert-butyl-3-propylthiourea
SMILESCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C8H18N2S/c1-5-6-9-7(11)10-8(2,3)4/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyWROIPYOSZNTHCL-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.66
Rot. Bonds2

About 1-tert-butyl-3-propylthiourea

1-tert-butyl-3-propylthiourea (PubChem CID 19651902) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-tert-butyl-3-propylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-propylthiourea
PubChem CID19651902
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1-tert-butyl-3-propylthiourea
SMILESCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C8H18N2S/c1-5-6-9-7(11)10-8(2,3)4/h5-6H2,1-4H3,(H2,9,10,11)
InChIKeyWROIPYOSZNTHCL-UHFFFAOYSA-N
XLogP1.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-3-propylthiourea?
The IUPAC name of 1-tert-butyl-3-propylthiourea (CID 19651902) is 1-tert-butyl-3-propylthiourea.
What is the SMILES notation for 1-tert-butyl-3-propylthiourea?
The canonical SMILES for 1-tert-butyl-3-propylthiourea is CCCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-propylthiourea?
The InChIKey is WROIPYOSZNTHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-5-6-9-7(11)10-8(2,3)4/h5-6H2,1-4H3,(H2,9,10,11).
What are the key properties of 1-tert-butyl-3-propylthiourea?
1-tert-butyl-3-propylthiourea has a molecular weight of 174.31 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-propylthiourea is sourced from PubChem (CID 19651902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).