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

C24H24ClN3O2S — CID 88655663

IUPAC1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
SMILESCC(Cl)N(N=O)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-19(25)28(27-30)23(29)26-17-18-31-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H,26,29)
InChIKeyGWWVOQWTWHUJNX-UHFFFAOYSA-N
MW454.00 g/mol
LogP5.99
Rot. Bonds9

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

1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea (PubChem CID 88655663) has the molecular formula C24H24ClN3O2S and a molecular weight of 454.00 g/mol. Its IUPAC name is 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea.

Molecular Properties

Compound Name1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
PubChem CID88655663
Molecular FormulaC24H24ClN3O2S
Molecular Weight454.00 g/mol
Exact Mass453.13
IUPAC Name1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea
SMILESCC(Cl)N(N=O)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24ClN3O2S/c1-19(25)28(27-30)23(29)26-17-18-31-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H,26,29)
InChIKeyGWWVOQWTWHUJNX-UHFFFAOYSA-N
XLogP5.99
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.00
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

2-oxo-2-(2-tritylsulfanylethylamino)acetic acid
CID 11143657
1-(1-chloroethyl)-1-nitroso-3-(2-sulfanylethyl)urea
CID 88655222
1-(1-chloroethyl)-1-nitroso-3-(1-phenylethyl)urea
CID 173421962
2-[2-(diethylamino)ethyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 11828805
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
1-methyl-3-[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-methyl-2-(2-tritylsulfanylethylcarbamoylamino)pentyl]carbamoylamino]propyl]carbamoylamino]propyl]carbamoylamino]pentyl]urea
CID 139050654
2-[[2-(chloromethyl)-4-tritylsulfanylbutyl]amino]-N-(2-tritylsulfanylethyl)acetamide
CID 68637331
2-(2-tritylsulfanylethylamino)acetamide
CID 140602369
methyl 3-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]propanoate
CID 10628965
N-(2-sulfanylethyl)-2-(2-tritylsulfanylethylamino)acetamide
CID 89114679
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea?
The IUPAC name of 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea (CID 88655663) is 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea.
What is the SMILES notation for 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea?
The canonical SMILES for 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea is CC(Cl)N(N=O)C(=O)NCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea?
The InChIKey is GWWVOQWTWHUJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2S/c1-19(25)28(27-30)23(29)26-17-18-31-24(20-11-5-2-6-12-20,21-13-7-3-8-14-21)22-15-9-4-10-16-22/h2-16,19H,17-18H2,1H3,(H,26,29).
What are the key properties of 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea?
1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea has a molecular weight of 454.00 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroethyl)-1-nitroso-3-(2-tritylsulfanylethyl)urea is sourced from PubChem (CID 88655663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).