2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene

C19H17Cl6N3S2 — CID 88679275

IUPAC2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene
SMILESCC(NCCS)c1ncc[nH]1.Clc1cc(Cl)c(Sc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H4Cl6S.C7H13N3S/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;1-6(8-4-5-11)7-9-2-3-10-7/h1-4H;2-3,6,8,11H,4-5H2,1H3,(H,9,10)
InChIKeyPWCMTQBCIGEHMV-UHFFFAOYSA-N
MW564.22 g/mol
LogP8.75
Rot. Bonds6

About 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene

2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene (PubChem CID 88679275) has the molecular formula C19H17Cl6N3S2 and a molecular weight of 564.22 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene
PubChem CID88679275
Molecular FormulaC19H17Cl6N3S2
Molecular Weight564.22 g/mol
Exact Mass560.90
IUPAC Name2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene
SMILESCC(NCCS)c1ncc[nH]1.Clc1cc(Cl)c(Sc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C12H4Cl6S.C7H13N3S/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;1-6(8-4-5-11)7-9-2-3-10-7/h1-4H;2-3,6,8,11H,4-5H2,1H3,(H,9,10)
InChIKeyPWCMTQBCIGEHMV-UHFFFAOYSA-N
XLogP8.75
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.22
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(1H-imidazol-2-yl)-N-(2-methoxyethyl)ethanamine
CID 53405687
2-[1-(1H-imidazol-2-yl)ethylamino]acetaldehyde
CID 173197024
2-[1-(1H-imidazol-2-yl)ethylamino]ethanesulfonamide
CID 114385222
N'-[1-(1H-imidazol-2-yl)ethyl]-2-propan-2-ylpropane-1,3-diamine
CID 107442813
N-benzyl-1-(1H-imidazol-2-yl)ethanamine
CID 22398694
5-chloro-N-[1-(1H-imidazol-2-yl)ethyl]pyrazin-2-amine
CID 130934961
1-(1H-imidazol-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 91513422
4,6-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]-1,3,5-triazin-2-amine
CID 106196599
N-[1-(1H-imidazol-2-yl)ethylsulfamoyl]propan-1-amine
CID 114810309
2,5-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidin-4-amine
CID 106196590
2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol
CID 86108511
2,6-dichloro-N-[1-(1H-imidazol-2-yl)ethyl]-4-nitroaniline
CID 106891698

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene?
The IUPAC name of 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene (CID 88679275) is 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene.
What is the SMILES notation for 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene?
The canonical SMILES for 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene is CC(NCCS)c1ncc[nH]1.Clc1cc(Cl)c(Sc2c(Cl)cc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene?
The InChIKey is PWCMTQBCIGEHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4Cl6S.C7H13N3S/c13-5-1-7(15)11(8(16)2-5)19-12-9(17)3-6(14)4-10(12)18;1-6(8-4-5-11)7-9-2-3-10-7/h1-4H;2-3,6,8,11H,4-5H2,1H3,(H,9,10).
What are the key properties of 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene?
2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene has a molecular weight of 564.22 g/mol, XLogP of 8.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-yl)ethylamino]ethanethiol;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanylbenzene is sourced from PubChem (CID 88679275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).