2-methylpropylthiourea

C5H12N2S — CID 853362

IUPAC2-methylpropylthiourea
SMILESCC(C)CNC(N)=S
InChIInChI=1S/C5H12N2S/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyRGTMILHZLXZRGF-UHFFFAOYSA-N
MW132.23 g/mol
LogP0.48
Rot. Bonds2

About 2-methylpropylthiourea

2-methylpropylthiourea (PubChem CID 853362) has the molecular formula C5H12N2S and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-methylpropylthiourea.

Molecular Properties

Compound Name2-methylpropylthiourea
PubChem CID853362
Molecular FormulaC5H12N2S
Molecular Weight132.23 g/mol
Exact Mass132.07
IUPAC Name2-methylpropylthiourea
SMILESCC(C)CNC(N)=S
InChIInChI=1S/C5H12N2S/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8)
InChIKeyRGTMILHZLXZRGF-UHFFFAOYSA-N
XLogP0.48
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 ≤ 50.48
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 2-methylpropylthiourea?
The IUPAC name of 2-methylpropylthiourea (CID 853362) is 2-methylpropylthiourea.
What is the SMILES notation for 2-methylpropylthiourea?
The canonical SMILES for 2-methylpropylthiourea is CC(C)CNC(N)=S.
What is the InChIKey of 2-methylpropylthiourea?
The InChIKey is RGTMILHZLXZRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2S/c1-4(2)3-7-5(6)8/h4H,3H2,1-2H3,(H3,6,7,8).
What are the key properties of 2-methylpropylthiourea?
2-methylpropylthiourea has a molecular weight of 132.23 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropylthiourea is sourced from PubChem (CID 853362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).