butan-2-ylthiourea

C5H12N2S — CID 3346206

IUPACbutan-2-ylthiourea
SMILESCCC(C)NC(N)=S
InChIInChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyWFDOLCYFWRFQEG-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.62
Rot. Bonds2

About butan-2-ylthiourea

butan-2-ylthiourea (PubChem CID 3346206) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is butan-2-ylthiourea.

Molecular Properties

Compound Namebutan-2-ylthiourea
PubChem CID3346206
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Namebutan-2-ylthiourea
SMILESCCC(C)NC(N)=S
InChIInChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyWFDOLCYFWRFQEG-UHFFFAOYSA-N
XLogP0.62
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 50.62
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 butan-2-ylthiourea?
The IUPAC name of butan-2-ylthiourea (CID 3346206) is butan-2-ylthiourea.
What is the SMILES notation for butan-2-ylthiourea?
The canonical SMILES for butan-2-ylthiourea is CCC(C)NC(N)=S.
What is the InChIKey of butan-2-ylthiourea?
The InChIKey is WFDOLCYFWRFQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-3-4(2)7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8).
What are the key properties of butan-2-ylthiourea?
butan-2-ylthiourea has a molecular weight of 132.23 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylthiourea is sourced from PubChem (CID 3346206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).