N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

C20H21Cl2N5O4S2 — CID 18788744

IUPACN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.Cl.Cl
InChIInChI=1S/C20H19N5O4S2.2ClH/c1-31(27,28)17-10-13(19(26)25-20(21)22)4-7-15(17)29-14-5-2-12(3-6-14)16(30)11-18-23-8-9-24-18;;/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,26);2*1H
InChIKeyIVDPDMCZJKRLBA-UHFFFAOYSA-N
MW530.46 g/mol
LogP2.82
Rot. Bonds7

About N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride

N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (PubChem CID 18788744) has the molecular formula C20H21Cl2N5O4S2 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
PubChem CID18788744
Molecular FormulaC20H21Cl2N5O4S2
Molecular Weight530.46 g/mol
Exact Mass529.04
IUPAC NameN-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.Cl.Cl
InChIInChI=1S/C20H19N5O4S2.2ClH/c1-31(27,28)17-10-13(19(26)25-20(21)22)4-7-15(17)29-14-5-2-12(3-6-14)16(30)11-18-23-8-9-24-18;;/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,26);2*1H
InChIKeyIVDPDMCZJKRLBA-UHFFFAOYSA-N
XLogP2.82
TPSA153.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(diethylsulfamoyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 26076287
3-(diethylsulfamoyl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 26076289
3-(cyclopropylsulfamoyl)-N-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 26078014
3-(cyclopropylsulfamoyl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 26078016
3-(cyclopropylsulfamoyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42894911
3-(diethylsulfamoyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42922984
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 46528303
3-(cyclopentylsulfamoyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 46647818
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxy-3-(methylsulfamoyl)benzamide
CID 55501100
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788745
N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride
CID 18788836
N-(diaminomethylidene)-4-[4-[1-(1H-imidazol-5-yl)ethylsulfamoyl]phenoxy]-3-methylsulfonylbenzamide
CID 18788837

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride (CID 18788744) is N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1ccc(C(=S)Cc2ncc[nH]2)cc1.Cl.Cl.
What is the InChIKey of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is IVDPDMCZJKRLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2.2ClH/c1-31(27,28)17-10-13(19(26)25-20(21)22)4-7-15(17)29-14-5-2-12(3-6-14)16(30)11-18-23-8-9-24-18;;/h2-10H,11H2,1H3,(H,23,24)(H4,21,22,25,26);2*1H.
What are the key properties of N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride?
N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 530.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[4-[2-(1H-imidazol-2-yl)ethanethioyl]phenoxy]-3-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 18788744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).