1-but-2-enyl-1-methylthiourea

C6H12N2S — CID 174541646

IUPAC1-but-2-enyl-1-methylthiourea
SMILESCC=CCN(C)C(N)=S
InChIInChI=1S/C6H12N2S/c1-3-4-5-8(2)6(7)9/h3-4H,5H2,1-2H3,(H2,7,9)
InChIKeyWLSAGEZGGSHVLL-UHFFFAOYSA-N
MW144.24 g/mol
LogP0.74
Rot. Bonds2

About 1-but-2-enyl-1-methylthiourea

1-but-2-enyl-1-methylthiourea (PubChem CID 174541646) has the molecular formula C6H12N2S and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-but-2-enyl-1-methylthiourea.

Molecular Properties

Compound Name1-but-2-enyl-1-methylthiourea
PubChem CID174541646
Molecular FormulaC6H12N2S
Molecular Weight144.24 g/mol
Exact Mass144.07
IUPAC Name1-but-2-enyl-1-methylthiourea
SMILESCC=CCN(C)C(N)=S
InChIInChI=1S/C6H12N2S/c1-3-4-5-8(2)6(7)9/h3-4H,5H2,1-2H3,(H2,7,9)
InChIKeyWLSAGEZGGSHVLL-UHFFFAOYSA-N
XLogP0.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enyl-1-methylthiourea?
The IUPAC name of 1-but-2-enyl-1-methylthiourea (CID 174541646) is 1-but-2-enyl-1-methylthiourea.
What is the SMILES notation for 1-but-2-enyl-1-methylthiourea?
The canonical SMILES for 1-but-2-enyl-1-methylthiourea is CC=CCN(C)C(N)=S.
What is the InChIKey of 1-but-2-enyl-1-methylthiourea?
The InChIKey is WLSAGEZGGSHVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S/c1-3-4-5-8(2)6(7)9/h3-4H,5H2,1-2H3,(H2,7,9).
What are the key properties of 1-but-2-enyl-1-methylthiourea?
1-but-2-enyl-1-methylthiourea has a molecular weight of 144.24 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-1-methylthiourea is sourced from PubChem (CID 174541646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).