2-oxopropylthiourea

C4H8N2OS — CID 57042056

IUPAC2-oxopropylthiourea
SMILESCC(=O)CNC(N)=S
InChIInChI=1S/C4H8N2OS/c1-3(7)2-6-4(5)8/h2H2,1H3,(H3,5,6,8)
InChIKeySPMPOEVCXWGPIB-UHFFFAOYSA-N
MW132.19 g/mol
LogP-0.59
Rot. Bonds2

About 2-oxopropylthiourea

2-oxopropylthiourea (PubChem CID 57042056) has the molecular formula C4H8N2OS and a molecular weight of 132.19 g/mol. Its IUPAC name is 2-oxopropylthiourea.

Molecular Properties

Compound Name2-oxopropylthiourea
PubChem CID57042056
Molecular FormulaC4H8N2OS
Molecular Weight132.19 g/mol
Exact Mass132.04
IUPAC Name2-oxopropylthiourea
SMILESCC(=O)CNC(N)=S
InChIInChI=1S/C4H8N2OS/c1-3(7)2-6-4(5)8/h2H2,1H3,(H3,5,6,8)
InChIKeySPMPOEVCXWGPIB-UHFFFAOYSA-N
XLogP-0.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-oxopropylthiourea?
The IUPAC name of 2-oxopropylthiourea (CID 57042056) is 2-oxopropylthiourea.
What is the SMILES notation for 2-oxopropylthiourea?
The canonical SMILES for 2-oxopropylthiourea is CC(=O)CNC(N)=S.
What is the InChIKey of 2-oxopropylthiourea?
The InChIKey is SPMPOEVCXWGPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2OS/c1-3(7)2-6-4(5)8/h2H2,1H3,(H3,5,6,8).
What are the key properties of 2-oxopropylthiourea?
2-oxopropylthiourea has a molecular weight of 132.19 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropylthiourea is sourced from PubChem (CID 57042056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).