1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea

C6H11BrN4OS — CID 130605291

IUPAC1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea
SMILESC=C(Br)CNC(=O)NNC(=S)NC
InChIInChI=1S/C6H11BrN4OS/c1-4(7)3-9-5(12)10-11-6(13)8-2/h1,3H2,2H3,(H2,8,11,13)(H2,9,10,12)
InChIKeyLEFTVEQKGJHJIN-UHFFFAOYSA-N
MW267.15 g/mol
LogP0.20
Rot. Bonds2

About 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea

1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea (PubChem CID 130605291) has the molecular formula C6H11BrN4OS and a molecular weight of 267.15 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea
PubChem CID130605291
Molecular FormulaC6H11BrN4OS
Molecular Weight267.15 g/mol
Exact Mass265.98
IUPAC Name1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea
SMILESC=C(Br)CNC(=O)NNC(=S)NC
InChIInChI=1S/C6H11BrN4OS/c1-4(7)3-9-5(12)10-11-6(13)8-2/h1,3H2,2H3,(H2,8,11,13)(H2,9,10,12)
InChIKeyLEFTVEQKGJHJIN-UHFFFAOYSA-N
XLogP0.20
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea (CID 130605291) is 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea is C=C(Br)CNC(=O)NNC(=S)NC.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea?
The InChIKey is LEFTVEQKGJHJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrN4OS/c1-4(7)3-9-5(12)10-11-6(13)8-2/h1,3H2,2H3,(H2,8,11,13)(H2,9,10,12).
What are the key properties of 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea?
1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea has a molecular weight of 267.15 g/mol, XLogP of 0.20, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3-(methylcarbamothioylamino)urea is sourced from PubChem (CID 130605291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).