[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone

C18H18ClN3OS — CID 3080486

IUPAC[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCCSC1=NCCN1
InChIInChI=1S/C18H18ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-7,12,20H,8-11H2,(H,21,22)
InChIKeyCDEXPVJGPNJCGH-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.68
Rot. Bonds6

About [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone

[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone (PubChem CID 3080486) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
PubChem CID3080486
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1cc(Cl)ccc1NCCSC1=NCCN1
InChIInChI=1S/C18H18ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-7,12,20H,8-11H2,(H,21,22)
InChIKeyCDEXPVJGPNJCGH-UHFFFAOYSA-N
XLogP3.68
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-Chloro-2'-fluoro-2-diethyaminoethylaminobenzophenone
CID 526493
2-(2-benzoyl-4-chloroanilino)-2-oxoethyl 4-methyltetrahydro-1(2H)-pyrazinecarbodithioate
CID 3814766
4(3H)-Quinazolinone, 3-(o-chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl)-, monohydrobromide
CID 63253
4(3H)-Quinazolinone, 3-(p-chlorophenyl)-2-((2-imidazolin-2-ylthio)methyl-, monohydrobromide
CID 63795
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N-methyl-, monohydrochloride
CID 3080473
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)-, monohydrochloride
CID 3080475
Acetamide, N-(4-chloro-2-(phenylmethyl)phenyl)-2-((4,5-dihydro-1H-imidazol-2-yl)thio)-N-methyl-, monohydrochloride
CID 3080488
6-Chloranyl-3-[(2-propan-2-yl-2,3-dihydro-1,3-thiazol-4-yl)methyl]quinazolin-4-one
CID 154700566
2-((5-Acetyl-6-methyl-4-phenyl-1,4-dihydropyrimidin-2-yl)thio)-N-(4-chlorophenyl)acetamide (4b)
CID 122198605
2-(6-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 2487668
N-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 4390688
3-(4-Chlorophenyl)-2-[2-(diethylamino)ethylsulfanyl]quinazolin-4-one
CID 15991087

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone (CID 3080486) is [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone is O=C(c1ccccc1)c1cc(Cl)ccc1NCCSC1=NCCN1.
What is the InChIKey of [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
The InChIKey is CDEXPVJGPNJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c19-14-6-7-16(20-10-11-24-18-21-8-9-22-18)15(12-14)17(23)13-4-2-1-3-5-13/h1-7,12,20H,8-11H2,(H,21,22).
What are the key properties of [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone?
[5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone has a molecular weight of 359.88 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethylamino]phenyl]-phenylmethanone is sourced from PubChem (CID 3080486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).