3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea

C7H15ClN4O2S2 — CID 87233521

IUPAC3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESNCCSSCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C7H15ClN4O2S2/c8-1-4-12(11-14)7(13)10-3-6-16-15-5-2-9/h1-6,9H2,(H,10,13)
InChIKeyBEBVVULNUONIAM-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.26
Rot. Bonds9

About 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea

3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea (PubChem CID 87233521) has the molecular formula C7H15ClN4O2S2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea.

Molecular Properties

Compound Name3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
PubChem CID87233521
Molecular FormulaC7H15ClN4O2S2
Molecular Weight286.81 g/mol
Exact Mass286.03
IUPAC Name3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
SMILESNCCSSCCNC(=O)N(CCCl)N=O
InChIInChI=1S/C7H15ClN4O2S2/c8-1-4-12(11-14)7(13)10-3-6-16-15-5-2-9/h1-6,9H2,(H,10,13)
InChIKeyBEBVVULNUONIAM-UHFFFAOYSA-N
XLogP1.26
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
1-(2-chloroethyl)-1-nitroso-3-[2-(2-sulfamoylethylsulfamoyl)ethyl]urea
CID 88684492
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 19391839
1-(2-chloroethyl)-3-[2-(dipropylsulfamoyl)ethyl]-1-nitrosourea
CID 3021905
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
CID 14374013
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
N-(2-chloroethyl)-2-[[2-chloroethyl(nitroso)carbamoyl]amino]-4-methylpentanamide
CID 13361545
2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl 1-methyl-4H-pyridine-3-carboxylate
CID 15680047
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide
CID 56675271
N-[2-(2-aminoethyldisulfanyl)ethyl]-N'-[2-[2-[[5-[2-(2-aminoethyldisulfanyl)ethylamino]-5-oxopentanoyl]amino]ethyldisulfanyl]ethyl]pentanediamide;dihydrochloride
CID 90664806

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea?
The IUPAC name of 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea (CID 87233521) is 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea.
What is the SMILES notation for 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea?
The canonical SMILES for 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea is NCCSSCCNC(=O)N(CCCl)N=O.
What is the InChIKey of 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea?
The InChIKey is BEBVVULNUONIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN4O2S2/c8-1-4-12(11-14)7(13)10-3-6-16-15-5-2-9/h1-6,9H2,(H,10,13).
What are the key properties of 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea?
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea has a molecular weight of 286.81 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea is sourced from PubChem (CID 87233521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).