3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea

C5H10ClN3O2S — CID 88655299

IUPAC3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea
SMILESCC(Cl)NC(=O)N(CCS)N=O
InChIInChI=1S/C5H10ClN3O2S/c1-4(6)7-5(10)9(8-11)2-3-12/h4,12H,2-3H2,1H3,(H,7,10)
InChIKeyMRBMZPBDYROISP-UHFFFAOYSA-N
MW211.67 g/mol
LogP1.19
Rot. Bonds4

About 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea

3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea (PubChem CID 88655299) has the molecular formula C5H10ClN3O2S and a molecular weight of 211.67 g/mol. Its IUPAC name is 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea.

Molecular Properties

Compound Name3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea
PubChem CID88655299
Molecular FormulaC5H10ClN3O2S
Molecular Weight211.67 g/mol
Exact Mass211.02
IUPAC Name3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea
SMILESCC(Cl)NC(=O)N(CCS)N=O
InChIInChI=1S/C5H10ClN3O2S/c1-4(6)7-5(10)9(8-11)2-3-12/h4,12H,2-3H2,1H3,(H,7,10)
InChIKeyMRBMZPBDYROISP-UHFFFAOYSA-N
XLogP1.19
TPSA61.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 51.19
H-Bond Donors ≤ 52
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea?
The IUPAC name of 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea (CID 88655299) is 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea.
What is the SMILES notation for 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea?
The canonical SMILES for 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea is CC(Cl)NC(=O)N(CCS)N=O.
What is the InChIKey of 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea?
The InChIKey is MRBMZPBDYROISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClN3O2S/c1-4(6)7-5(10)9(8-11)2-3-12/h4,12H,2-3H2,1H3,(H,7,10).
What are the key properties of 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea?
3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea has a molecular weight of 211.67 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-1-nitroso-1-(2-sulfanylethyl)urea is sourced from PubChem (CID 88655299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).