3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea

C6H12ClN3O2S — CID 88655511

IUPAC3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea
SMILESCSCCN(N=O)C(=O)NC(C)Cl
InChIInChI=1S/C6H12ClN3O2S/c1-5(7)8-6(11)10(9-12)3-4-13-2/h5H,3-4H2,1-2H3,(H,8,11)
InChIKeyXOZWKCJCEAOHFL-UHFFFAOYSA-N
MW225.70 g/mol
LogP1.63
Rot. Bonds5

About 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea

3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea (PubChem CID 88655511) has the molecular formula C6H12ClN3O2S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea.

Molecular Properties

Compound Name3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea
PubChem CID88655511
Molecular FormulaC6H12ClN3O2S
Molecular Weight225.70 g/mol
Exact Mass225.03
IUPAC Name3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea
SMILESCSCCN(N=O)C(=O)NC(C)Cl
InChIInChI=1S/C6H12ClN3O2S/c1-5(7)8-6(11)10(9-12)3-4-13-2/h5H,3-4H2,1-2H3,(H,8,11)
InChIKeyXOZWKCJCEAOHFL-UHFFFAOYSA-N
XLogP1.63
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea?
The IUPAC name of 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea (CID 88655511) is 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea.
What is the SMILES notation for 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea?
The canonical SMILES for 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea is CSCCN(N=O)C(=O)NC(C)Cl.
What is the InChIKey of 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea?
The InChIKey is XOZWKCJCEAOHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3O2S/c1-5(7)8-6(11)10(9-12)3-4-13-2/h5H,3-4H2,1-2H3,(H,8,11).
What are the key properties of 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea?
3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea has a molecular weight of 225.70 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-1-(2-methylsulfanylethyl)-1-nitrosourea is sourced from PubChem (CID 88655511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).