4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)

C34H35BrCl8N4OS2 — CID 157224003

IUPAC4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
SMILESClc1ccc(CCBr)cc1Cl.OCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C9H10Cl2N2S.C8H7BrCl2.C8H8Cl2O/c2*10-7-2-1-6(5-8(7)11)3-4-14-9(12)13;9-4-3-6-1-2-7(10)8(11)5-6;9-7-2-1-6(3-4-11)5-8(7)10/h2*1-2,5H,3-4H2,(H3,12,13);1-2,5H,3-4H2;1-2,5,11H,3-4H2
InChIKeyATIDCYJLADKKRX-UHFFFAOYSA-N
MW943.34 g/mol
LogP12.78
Rot. Bonds10

About 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)

4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate) (PubChem CID 157224003) has the molecular formula C34H35BrCl8N4OS2 and a molecular weight of 943.34 g/mol. Its IUPAC name is 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate).

Molecular Properties

Compound Name4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
PubChem CID157224003
Molecular FormulaC34H35BrCl8N4OS2
Molecular Weight943.34 g/mol
Exact Mass937.89
IUPAC Name4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
SMILESClc1ccc(CCBr)cc1Cl.OCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/2C9H10Cl2N2S.C8H7BrCl2.C8H8Cl2O/c2*10-7-2-1-6(5-8(7)11)3-4-14-9(12)13;9-4-3-6-1-2-7(10)8(11)5-6;9-7-2-1-6(3-4-11)5-8(7)10/h2*1-2,5H,3-4H2,(H3,12,13);1-2,5H,3-4H2;1-2,5,11H,3-4H2
InChIKeyATIDCYJLADKKRX-UHFFFAOYSA-N
XLogP12.78
TPSA119.97 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.34
LogP ≤ 512.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
2-[3-(2-bromoethyl)phenyl]ethanol
CID 58168543
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
5-(2-bromoethyl)-2-chlorobenzamide
CID 57248047
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
2-(4-amino-3-chlorophenyl)ethanol
CID 54268347
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide
CID 173426832
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)?
The IUPAC name of 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate) (CID 157224003) is 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate).
What is the SMILES notation for 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)?
The canonical SMILES for 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate) is Clc1ccc(CCBr)cc1Cl.OCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)SCCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)?
The InChIKey is ATIDCYJLADKKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10Cl2N2S.C8H7BrCl2.C8H8Cl2O/c2*10-7-2-1-6(5-8(7)11)3-4-14-9(12)13;9-4-3-6-1-2-7(10)8(11)5-6;9-7-2-1-6(3-4-11)5-8(7)10/h2*1-2,5H,3-4H2,(H3,12,13);1-2,5H,3-4H2;1-2,5,11H,3-4H2.
What are the key properties of 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)?
4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate) has a molecular weight of 943.34 g/mol, XLogP of 12.78, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate) is sourced from PubChem (CID 157224003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).