1-butan-2-yl-3-tert-butylthiourea

C9H20N2S — CID 12906296

IUPAC1-butan-2-yl-3-tert-butylthiourea
SMILESCCC(C)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-6-7(2)10-8(12)11-9(3,4)5/h7H,6H2,1-5H3,(H2,10,11,12)
InChIKeyHNHAUTOYMGIGCQ-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.05
Rot. Bonds2

About 1-butan-2-yl-3-tert-butylthiourea

1-butan-2-yl-3-tert-butylthiourea (PubChem CID 12906296) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-tert-butylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-tert-butylthiourea
PubChem CID12906296
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-butan-2-yl-3-tert-butylthiourea
SMILESCCC(C)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2S/c1-6-7(2)10-8(12)11-9(3,4)5/h7H,6H2,1-5H3,(H2,10,11,12)
InChIKeyHNHAUTOYMGIGCQ-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-tert-butylthiourea?
The IUPAC name of 1-butan-2-yl-3-tert-butylthiourea (CID 12906296) is 1-butan-2-yl-3-tert-butylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-tert-butylthiourea?
The canonical SMILES for 1-butan-2-yl-3-tert-butylthiourea is CCC(C)NC(=S)NC(C)(C)C.
What is the InChIKey of 1-butan-2-yl-3-tert-butylthiourea?
The InChIKey is HNHAUTOYMGIGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-6-7(2)10-8(12)11-9(3,4)5/h7H,6H2,1-5H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-3-tert-butylthiourea?
1-butan-2-yl-3-tert-butylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-tert-butylthiourea is sourced from PubChem (CID 12906296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).