3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid

C6H11ClN2O2S — CID 86762328

IUPAC3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid
SMILES[H]/N=C(\SC)N(CCCCl)C(=O)O
InChIInChI=1S/C6H11ClN2O2S/c1-12-5(8)9(6(10)11)4-2-3-7/h8H,2-4H2,1H3,(H,10,11)/b8-5-
InChIKeyXXUWQJPEZDOQCQ-YVMONPNESA-N
MW210.69 g/mol
LogP1.89
Rot. Bonds3

About 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid

3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid (PubChem CID 86762328) has the molecular formula C6H11ClN2O2S and a molecular weight of 210.69 g/mol. Its IUPAC name is 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid.

Molecular Properties

Compound Name3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid
PubChem CID86762328
Molecular FormulaC6H11ClN2O2S
Molecular Weight210.69 g/mol
Exact Mass210.02
IUPAC Name3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid
SMILES[H]/N=C(\SC)N(CCCCl)C(=O)O
InChIInChI=1S/C6H11ClN2O2S/c1-12-5(8)9(6(10)11)4-2-3-7/h8H,2-4H2,1H3,(H,10,11)/b8-5-
InChIKeyXXUWQJPEZDOQCQ-YVMONPNESA-N
XLogP1.89
TPSA64.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.69
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid 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 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid?
The IUPAC name of 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid (CID 86762328) is 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid.
What is the SMILES notation for 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid?
The canonical SMILES for 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid is [H]/N=C(\SC)N(CCCCl)C(=O)O.
What is the InChIKey of 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid?
The InChIKey is XXUWQJPEZDOQCQ-YVMONPNESA-N. The full InChI is InChI=1S/C6H11ClN2O2S/c1-12-5(8)9(6(10)11)4-2-3-7/h8H,2-4H2,1H3,(H,10,11)/b8-5-.
What are the key properties of 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid?
3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid has a molecular weight of 210.69 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropyl-(C-methylsulfanylcarbonimidoyl)carbamic acid is sourced from PubChem (CID 86762328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).