1-tert-butyl-3-butylthiourea

C9H20N2S — CID 19651903

IUPAC1-tert-butyl-3-butylthiourea
SMILESCCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyPFTNDIKFYORNQK-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.05
Rot. Bonds3

About 1-tert-butyl-3-butylthiourea

1-tert-butyl-3-butylthiourea (PubChem CID 19651903) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-tert-butyl-3-butylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-butylthiourea
PubChem CID19651903
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-tert-butyl-3-butylthiourea
SMILESCCCCNC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12)
InChIKeyPFTNDIKFYORNQK-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-butylthiourea?
The IUPAC name of 1-tert-butyl-3-butylthiourea (CID 19651903) is 1-tert-butyl-3-butylthiourea.
What is the SMILES notation for 1-tert-butyl-3-butylthiourea?
The canonical SMILES for 1-tert-butyl-3-butylthiourea is CCCCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-butylthiourea?
The InChIKey is PFTNDIKFYORNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-5-6-7-10-8(12)11-9(2,3)4/h5-7H2,1-4H3,(H2,10,11,12).
What are the key properties of 1-tert-butyl-3-butylthiourea?
1-tert-butyl-3-butylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-butylthiourea is sourced from PubChem (CID 19651903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).