3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea

C10H19N3OS — CID 71317697

IUPAC3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea
SMILESCC(=O)C(=CNC(=S)N(C)C)CN(C)C
InChIInChI=1S/C10H19N3OS/c1-8(14)9(7-12(2)3)6-11-10(15)13(4)5/h6H,7H2,1-5H3,(H,11,15)
InChIKeyWLBCCOVHWBADTE-UHFFFAOYSA-N
MW229.35 g/mol
LogP0.46
Rot. Bonds4

About 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea

3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea (PubChem CID 71317697) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea
PubChem CID71317697
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea
SMILESCC(=O)C(=CNC(=S)N(C)C)CN(C)C
InChIInChI=1S/C10H19N3OS/c1-8(14)9(7-12(2)3)6-11-10(15)13(4)5/h6H,7H2,1-5H3,(H,11,15)
InChIKeyWLBCCOVHWBADTE-UHFFFAOYSA-N
XLogP0.46
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea?
The IUPAC name of 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea (CID 71317697) is 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea?
The canonical SMILES for 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea is CC(=O)C(=CNC(=S)N(C)C)CN(C)C.
What is the InChIKey of 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea?
The InChIKey is WLBCCOVHWBADTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-8(14)9(7-12(2)3)6-11-10(15)13(4)5/h6H,7H2,1-5H3,(H,11,15).
What are the key properties of 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea?
3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea has a molecular weight of 229.35 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(dimethylamino)methyl]-3-oxobut-1-enyl]-1,1-dimethylthiourea is sourced from PubChem (CID 71317697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).